Molecule SMILES: CCC12CC1(C)C(=O)O2
Rotational constants A, B, C (GHz): 2.66419, 1.30502, 1.04973
Dipole moment mu (Debye): 4.3891
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1221.3887
Zero-point vibrational energy (Hartree): 0.157463
Internal energy at 0 K (Hartree): -423.042816
Internal energy at 298.15 K (Hartree): -423.033582
Enthalpy at 298.15 K (Hartree): -423.032638
Free energy at 298.15 K (Hartree): -423.076928
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1872.1881617161
Atomization energy at 298.15 K (kcal/mol): -1883.2806383091
Atomization enthalpy at 298.15 K (kcal/mol): -1893.9495463271
Atomization free energy at 298.15 K (kcal/mol): -1744.0828268751