Molecule SMILES: CC12CC3CC1CC2O3
Rotational constants A, B, C (GHz): 2.50871, 1.94801, 1.74241
Dipole moment mu (Debye): 1.5832
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 936.4818
Zero-point vibrational energy (Hartree): 0.185828
Internal energy at 0 K (Hartree): -387.102935
Internal energy at 298.15 K (Hartree): -387.095976
Enthalpy at 298.15 K (Hartree): -387.095032
Free energy at 298.15 K (Hartree): -387.133632
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -2046.2466081361
Atomization energy at 298.15 K (kcal/mol): -2060.5444007011
Atomization enthalpy at 298.15 K (kcal/mol): -2072.399300729
Atomization free energy at 298.15 K (kcal/mol): -1902.8833919601