Molecule SMILES: CN1CC(O)C1=O
Rotational constants A, B, C (GHz): 4.30733, 2.37859, 1.67745
Dipole moment mu (Debye): 2.586
Isotropic polarizability alpha (Bohr^3): 55.65
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 737.3319
Zero-point vibrational energy (Hartree): 0.112938
Internal energy at 0 K (Hartree): -361.726166
Internal energy at 298.15 K (Hartree): -361.718687
Enthalpy at 298.15 K (Hartree): -361.717743
Free energy at 298.15 K (Hartree): -361.757895
Heat capacity at 298.15 K (cal/mol K): 25.479
Atomization energy at 0 K (kcal/mol): -1332.921987332
Atomization energy at 298.15 K (kcal/mol): -1340.671095973
Atomization enthalpy at 298.15 K (kcal/mol): -1348.376278984
Atomization free energy at 298.15 K (kcal/mol): -1241.323871093