Molecule SMILES: CC1CNC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.08331, 1.36554, 1.06677
Dipole moment mu (Debye): 4.0916
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1165.3924
Zero-point vibrational energy (Hartree): 0.173458
Internal energy at 0 K (Hartree): -403.191202
Internal energy at 298.15 K (Hartree): -403.182977
Enthalpy at 298.15 K (Hartree): -403.182033
Free energy at 298.15 K (Hartree): -403.223784
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1953.030773695
Atomization energy at 298.15 K (kcal/mol): -1965.644959613
Atomization enthalpy at 298.15 K (kcal/mol): -1976.906863636
Atomization free energy at 298.15 K (kcal/mol): -1817.227785951