Molecule SMILES: CC12CC1(O)C(=O)OC2
Rotational constants A, B, C (GHz): 2.53549, 1.72947, 1.25651
Dipole moment mu (Debye): 3.4185
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1017.7954
Zero-point vibrational energy (Hartree): 0.135245
Internal energy at 0 K (Hartree): -458.996768
Internal energy at 298.15 K (Hartree): -458.988382
Enthalpy at 298.15 K (Hartree): -458.987437
Free energy at 298.15 K (Hartree): -459.029419
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1706.9593944351
Atomization energy at 298.15 K (kcal/mol): -1716.806265663
Atomization enthalpy at 298.15 K (kcal/mol): -1726.2885541621
Atomization free energy at 298.15 K (kcal/mol): -1591.052207045