Molecule SMILES: CC1(C)C2CC(=O)CN12
Rotational constants A, B, C (GHz): 3.41659, 1.20883, 1.18166
Dipole moment mu (Debye): 2.2131
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1151.9049
Zero-point vibrational energy (Hartree): 0.169918
Internal energy at 0 K (Hartree): -403.159506
Internal energy at 298.15 K (Hartree): -403.150763
Enthalpy at 298.15 K (Hartree): -403.149819
Free energy at 298.15 K (Hartree): -403.192591
Heat capacity at 298.15 K (cal/mol K): 33.852
Atomization energy at 0 K (kcal/mol): -1933.1412484311
Atomization energy at 298.15 K (kcal/mol): -1945.4303846871
Atomization enthalpy at 298.15 K (kcal/mol): -1956.69228871
Atomization free energy at 298.15 K (kcal/mol): -1797.6538977141