Molecule SMILES: CC1C2CC(=O)C(C)N12
Rotational constants A, B, C (GHz): 2.1931, 1.69849, 1.40537
Dipole moment mu (Debye): 1.8546
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1049.3949
Zero-point vibrational energy (Hartree): 0.170625
Internal energy at 0 K (Hartree): -403.155009
Internal energy at 298.15 K (Hartree): -403.14634
Enthalpy at 298.15 K (Hartree): -403.145396
Free energy at 298.15 K (Hartree): -403.187936
Heat capacity at 298.15 K (cal/mol K): 33.394
Atomization energy at 0 K (kcal/mol): -1930.3193404581
Atomization energy at 298.15 K (kcal/mol): -1942.6549123801
Atomization enthalpy at 298.15 K (kcal/mol): -1953.916816403
Atomization free energy at 298.15 K (kcal/mol): -1794.732843319