Molecule SMILES: CC12CCC(O1)C(=O)O2
Rotational constants A, B, C (GHz): 2.76745, 1.7586, 1.41619
Dipole moment mu (Debye): 3.8267
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 958.6726
Zero-point vibrational energy (Hartree): 0.137163
Internal energy at 0 K (Hartree): -459.023175
Internal energy at 298.15 K (Hartree): -459.01591
Enthalpy at 298.15 K (Hartree): -459.014966
Free energy at 298.15 K (Hartree): -459.054628
Heat capacity at 298.15 K (cal/mol K): 28.8
Atomization energy at 0 K (kcal/mol): -1723.5300245981
Atomization energy at 298.15 K (kcal/mol): -1734.0803334151
Atomization enthalpy at 298.15 K (kcal/mol): -1743.5632494231
Atomization free energy at 298.15 K (kcal/mol): -1606.871081426