Molecule SMILES: CC1CC2NC2C1C=O
Rotational constants A, B, C (GHz): 2.57745, 1.41406, 1.13639
Dipole moment mu (Debye): 3.5809
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1141.6374
Zero-point vibrational energy (Hartree): 0.172045
Internal energy at 0 K (Hartree): -403.145469
Internal energy at 298.15 K (Hartree): -403.137078
Enthalpy at 298.15 K (Hartree): -403.136133
Free energy at 298.15 K (Hartree): -403.178696
Heat capacity at 298.15 K (cal/mol K): 32.241
Atomization energy at 0 K (kcal/mol): -1924.332904598
Atomization energy at 298.15 K (kcal/mol): -1936.842924022
Atomization enthalpy at 298.15 K (kcal/mol): -1948.104200536
Atomization free energy at 298.15 K (kcal/mol): -1788.934660159