Molecule SMILES: CC12CC1(C)C(O2)C=O
Rotational constants A, B, C (GHz): 2.84751, 1.26278, 1.05018
Dipole moment mu (Debye): 3.1483
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1204.7071
Zero-point vibrational energy (Hartree): 0.155882
Internal energy at 0 K (Hartree): -423.001657
Internal energy at 298.15 K (Hartree): -422.99223
Enthalpy at 298.15 K (Hartree): -422.991285
Free energy at 298.15 K (Hartree): -423.035974
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1846.3605187851
Atomization energy at 298.15 K (kcal/mol): -1857.3318861411
Atomization enthalpy at 298.15 K (kcal/mol): -1868.00016665
Atomization free energy at 298.15 K (kcal/mol): -1718.3838232891