Molecule SMILES: CC12CC1C1(CO1)C2O
Rotational constants A, B, C (GHz): 2.8362, 1.43052, 1.23308
Dipole moment mu (Debye): 2.2924
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1095.245
Zero-point vibrational energy (Hartree): 0.158004
Internal energy at 0 K (Hartree): -422.976785
Internal energy at 298.15 K (Hartree): -422.968218
Enthalpy at 298.15 K (Hartree): -422.967274
Free energy at 298.15 K (Hartree): -423.009614
Heat capacity at 298.15 K (cal/mol K): 33.196
Atomization energy at 0 K (kcal/mol): -1830.7531149371
Atomization energy at 298.15 K (kcal/mol): -1842.2641400331
Atomization enthalpy at 298.15 K (kcal/mol): -1852.933048051
Atomization free energy at 298.15 K (kcal/mol): -1701.8426860491