Molecule SMILES: CC1CCC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.82311, 1.48199, 1.12623
Dipole moment mu (Debye): 4.0572
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1128.4851
Zero-point vibrational energy (Hartree): 0.172681
Internal energy at 0 K (Hartree): -403.168611
Internal energy at 298.15 K (Hartree): -403.160441
Enthalpy at 298.15 K (Hartree): -403.159497
Free energy at 298.15 K (Hartree): -403.201229
Heat capacity at 298.15 K (cal/mol K): 31.86
Atomization energy at 0 K (kcal/mol): -1938.8547178761
Atomization energy at 298.15 K (kcal/mol): -1951.5034167891
Atomization enthalpy at 298.15 K (kcal/mol): -1962.765320812
Atomization free energy at 298.15 K (kcal/mol): -1803.0743204561