Molecule SMILES: C1CN1C=O
Rotational constants A, B, C (GHz): 14.7497, 3.94953, 3.42803
Dipole moment mu (Debye): 3.2517
Isotropic polarizability alpha (Bohr^3): 40.77
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 383.6013
Zero-point vibrational energy (Hartree): 0.079595
Internal energy at 0 K (Hartree): -247.192524
Internal energy at 298.15 K (Hartree): -247.187626
Enthalpy at 298.15 K (Hartree): -247.186682
Free energy at 298.15 K (Hartree): -247.22031
Heat capacity at 298.15 K (cal/mol K): 16.197
Atomization energy at 0 K (kcal/mol): -942.771404127
Atomization energy at 298.15 K (kcal/mol): -948.585275012
Atomization enthalpy at 298.15 K (kcal/mol): -953.919729021
Atomization free energy at 298.15 K (kcal/mol): -880.580242155