Molecule SMILES: N=COCCC=O
Rotational constants A, B, C (GHz): 18.33516, 0.87367, 0.86085
Dipole moment mu (Debye): 2.7455
Isotropic polarizability alpha (Bohr^3): 57.84
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1243.9651
Zero-point vibrational energy (Hartree): 0.111147
Internal energy at 0 K (Hartree): -361.712098
Internal energy at 298.15 K (Hartree): -361.703946
Enthalpy at 298.15 K (Hartree): -361.703002
Free energy at 298.15 K (Hartree): -361.746479
Heat capacity at 298.15 K (cal/mol K): 25.827
Atomization energy at 0 K (kcal/mol): -1324.09419072
Atomization energy at 298.15 K (kcal/mol): -1331.420985804
Atomization enthalpy at 298.15 K (kcal/mol): -1339.126168815
Atomization free energy at 298.15 K (kcal/mol): -1234.160228349