Molecule SMILES: CC12CCC(O)C1CO2
Rotational constants A, B, C (GHz): 2.72411, 1.45475, 1.22969
Dipole moment mu (Debye): 0.6535
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1110.8874
Zero-point vibrational energy (Hartree): 0.182931
Internal energy at 0 K (Hartree): -424.229216
Internal energy at 298.15 K (Hartree): -424.220598
Enthalpy at 298.15 K (Hartree): -424.219654
Free energy at 298.15 K (Hartree): -424.261975
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1988.8132194021
Atomization energy at 298.15 K (kcal/mol): -2002.0693470271
Atomization enthalpy at 298.15 K (kcal/mol): -2013.924247055
Atomization free energy at 298.15 K (kcal/mol): -1846.4879031121