Molecule SMILES: NC(=[NH2+])C#CCC([O-])=O
Rotational constants A, B, C (GHz): 2.00029, 0.95721, 0.65078
Dipole moment mu (Debye): 2.4587
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1610.4124
Zero-point vibrational energy (Hartree): 0.108602
Internal energy at 0 K (Hartree): -453.971495
Internal energy at 298.15 K (Hartree): -453.960369
Enthalpy at 298.15 K (Hartree): -453.959425
Free energy at 298.15 K (Hartree): -454.010784
Heat capacity at 298.15 K (cal/mol K): 36.591
Atomization energy at 0 K (kcal/mol): -1530.5678695531
Atomization energy at 298.15 K (kcal/mol): -1536.9176331241
Atomization enthalpy at 298.15 K (kcal/mol): -1545.214557122
Atomization free energy at 298.15 K (kcal/mol): -1431.8368585111