Molecule SMILES: CN=COCC=O
Rotational constants A, B, C (GHz): 19.87806, 0.88634, 0.87093
Dipole moment mu (Debye): 2.6389
Isotropic polarizability alpha (Bohr^3): 59.58
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1261.2558
Zero-point vibrational energy (Hartree): 0.109902
Internal energy at 0 K (Hartree): -361.706503
Internal energy at 298.15 K (Hartree): -361.698175
Enthalpy at 298.15 K (Hartree): -361.697231
Free energy at 298.15 K (Hartree): -361.740878
Heat capacity at 298.15 K (cal/mol K): 26.558
Atomization energy at 0 K (kcal/mol): -1320.583277865
Atomization energy at 298.15 K (kcal/mol): -1327.799631365
Atomization enthalpy at 298.15 K (kcal/mol): -1335.504814376
Atomization free energy at 298.15 K (kcal/mol): -1230.64555044