Molecule SMILES: NC=[NH+]CC#CC([O-])=O
Rotational constants A, B, C (GHz): 3.42642, 0.6626, 0.57963
Dipole moment mu (Debye): 5.4861
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): 1815.0587
Zero-point vibrational energy (Hartree): 0.111067
Internal energy at 0 K (Hartree): -453.942466
Internal energy at 298.15 K (Hartree): -453.932684
Enthalpy at 298.15 K (Hartree): -453.93174
Free energy at 298.15 K (Hartree): -453.979777
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1512.3519107921
Atomization energy at 298.15 K (kcal/mol): -1519.5450464591
Atomization enthalpy at 298.15 K (kcal/mol): -1527.841970457
Atomization free energy at 298.15 K (kcal/mol): -1412.379686948