Molecule SMILES: CC12CCC(=O)C1O2
Rotational constants A, B, C (GHz): 4.0441, 1.75619, 1.4843
Dipole moment mu (Debye): 3.2137
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 876.7797
Zero-point vibrational energy (Hartree): 0.130116
Internal energy at 0 K (Hartree): -383.760764
Internal energy at 298.15 K (Hartree): -383.753541
Enthalpy at 298.15 K (Hartree): -383.752596
Free energy at 298.15 K (Hartree): -383.792063
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1599.3886641101
Atomization energy at 298.15 K (kcal/mol): -1609.076775561
Atomization enthalpy at 298.15 K (kcal/mol): -1617.966695564
Atomization free energy at 298.15 K (kcal/mol): -1492.016226629