Molecule SMILES: OC1CNC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.13467, 1.37897, 1.07414
Dipole moment mu (Debye): 3.724
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1110.6259
Zero-point vibrational energy (Hartree): 0.14996
Internal energy at 0 K (Hartree): -439.113682
Internal energy at 298.15 K (Hartree): -439.105716
Enthalpy at 298.15 K (Hartree): -439.104771
Free energy at 298.15 K (Hartree): -439.146053
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1768.053043166
Atomization energy at 298.15 K (kcal/mol): -1779.052020918
Atomization enthalpy at 298.15 K (kcal/mol): -1789.127305422
Atomization free energy at 298.15 K (kcal/mol): -1645.232589123