Molecule SMILES: [O-]C(=O)C#CCNC=[NH2+]
Rotational constants A, B, C (GHz): 3.42603, 0.66263, 0.57968
Dipole moment mu (Debye): 5.4863
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1814.9764
Zero-point vibrational energy (Hartree): 0.111064
Internal energy at 0 K (Hartree): -453.94247
Internal energy at 298.15 K (Hartree): -453.932686
Enthalpy at 298.15 K (Hartree): -453.931741
Free energy at 298.15 K (Hartree): -453.979801
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1512.3544208281
Atomization energy at 298.15 K (kcal/mol): -1519.546301477
Atomization enthalpy at 298.15 K (kcal/mol): -1527.842597966
Atomization free energy at 298.15 K (kcal/mol): -1412.3947471641