Molecule SMILES: CC12CC1OC(=O)CC2
Rotational constants A, B, C (GHz): 3.37474, 1.29308, 1.11194
Dipole moment mu (Debye): 4.4572
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1141.1243
Zero-point vibrational energy (Hartree): 0.159962
Internal energy at 0 K (Hartree): -423.062086
Internal energy at 298.15 K (Hartree): -423.054
Enthalpy at 298.15 K (Hartree): -423.053056
Free energy at 298.15 K (Hartree): -423.094512
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1884.2802601461
Atomization energy at 298.15 K (kcal/mol): -1896.093117071
Atomization enthalpy at 298.15 K (kcal/mol): -1906.7620250891
Atomization free energy at 298.15 K (kcal/mol): -1755.116945131