Molecule SMILES: CC1C2CCC(=O)C12O
Rotational constants A, B, C (GHz): 2.07687, 1.727, 1.35832
Dipole moment mu (Debye): 2.8015
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1056.4781
Zero-point vibrational energy (Hartree): 0.158961
Internal energy at 0 K (Hartree): -423.048277
Internal energy at 298.15 K (Hartree): -423.039647
Enthalpy at 298.15 K (Hartree): -423.038703
Free energy at 298.15 K (Hartree): -423.081256
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1875.6149883651
Atomization energy at 298.15 K (kcal/mol): -1887.0864803941
Atomization enthalpy at 298.15 K (kcal/mol): -1897.755388412
Atomization free energy at 298.15 K (kcal/mol): -1746.7986858271