Molecule SMILES: CC1C2CC(C)C(=O)N12
Rotational constants A, B, C (GHz): 2.4311, 1.55745, 1.32069
Dipole moment mu (Debye): 3.6444
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1084.8305
Zero-point vibrational energy (Hartree): 0.171048
Internal energy at 0 K (Hartree): -403.169202
Internal energy at 298.15 K (Hartree): -403.16046
Enthalpy at 298.15 K (Hartree): -403.159516
Free energy at 298.15 K (Hartree): -403.20262
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1939.2255756951
Atomization energy at 298.15 K (kcal/mol): -1951.5153394601
Atomization enthalpy at 298.15 K (kcal/mol): -1962.777243483
Atomization free energy at 298.15 K (kcal/mol): -1803.9471854751