Molecule SMILES: N=COCC#CC=O
Rotational constants A, B, C (GHz): 6.12521, 0.74493, 0.68136
Dipole moment mu (Debye): 2.2065
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1527.5019
Zero-point vibrational energy (Hartree): 0.092925
Internal energy at 0 K (Hartree): -398.559596
Internal energy at 298.15 K (Hartree): -398.550873
Enthalpy at 298.15 K (Hartree): -398.549929
Free energy at 298.15 K (Hartree): -398.595031
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1324.892382168
Atomization energy at 298.15 K (kcal/mol): -1330.972944378
Atomization enthalpy at 298.15 K (kcal/mol): -1338.084503875
Atomization free energy at 298.15 K (kcal/mol): -1239.86365765