Molecule SMILES: CC1C2CCC(=O)C12C
Rotational constants A, B, C (GHz): 1.9503, 1.72471, 1.38656
Dipole moment mu (Debye): 2.9914
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1099.3868
Zero-point vibrational energy (Hartree): 0.182275
Internal energy at 0 K (Hartree): -387.124318
Internal energy at 298.15 K (Hartree): -387.115147
Enthalpy at 298.15 K (Hartree): -387.114203
Free energy at 298.15 K (Hartree): -387.157972
Heat capacity at 298.15 K (cal/mol K): 34.669
Atomization energy at 0 K (kcal/mol): -2059.6646330831
Atomization energy at 298.15 K (kcal/mol): -2072.5743757401
Atomization enthalpy at 298.15 K (kcal/mol): -2084.429275768
Atomization free energy at 298.15 K (kcal/mol): -1918.15696102