Molecule SMILES: CC12CC1C(C)(O2)C=O
Rotational constants A, B, C (GHz): 2.97684, 1.30062, 1.10681
Dipole moment mu (Debye): 2.8756
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1165.7921
Zero-point vibrational energy (Hartree): 0.155853
Internal energy at 0 K (Hartree): -423.004729
Internal energy at 298.15 K (Hartree): -422.995496
Enthalpy at 298.15 K (Hartree): -422.994552
Free energy at 298.15 K (Hartree): -423.038673
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1848.2882264331
Atomization energy at 298.15 K (kcal/mol): -1859.3813305351
Atomization enthalpy at 298.15 K (kcal/mol): -1870.050238553
Atomization free energy at 298.15 K (kcal/mol): -1720.0774700801