Molecule SMILES: CC1CC2C1N2CC=O
Rotational constants A, B, C (GHz): 4.34049, 0.84164, 0.8268
Dipole moment mu (Debye): 3.0855
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1468.8073
Zero-point vibrational energy (Hartree): 0.16921
Internal energy at 0 K (Hartree): -403.107303
Internal energy at 298.15 K (Hartree): -403.09825
Enthalpy at 298.15 K (Hartree): -403.097305
Free energy at 298.15 K (Hartree): -403.142097
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1900.383396104
Atomization energy at 298.15 K (kcal/mol): -1912.4780045701
Atomization enthalpy at 298.15 K (kcal/mol): -1923.739281084
Atomization free energy at 298.15 K (kcal/mol): -1765.968458268