Molecule SMILES: CC12CC1C(O2)C1CO1
Rotational constants A, B, C (GHz): 3.24344, 1.34958, 1.1747
Dipole moment mu (Debye): 1.1955
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1115.3481
Zero-point vibrational energy (Hartree): 0.158114
Internal energy at 0 K (Hartree): -422.964573
Internal energy at 298.15 K (Hartree): -422.956295
Enthalpy at 298.15 K (Hartree): -422.95535
Free energy at 298.15 K (Hartree): -422.997454
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1823.089975029
Atomization energy at 298.15 K (kcal/mol): -1834.7823502261
Atomization enthalpy at 298.15 K (kcal/mol): -1845.4506307351
Atomization free energy at 298.15 K (kcal/mol): -1694.2121766091