Molecule SMILES: CC1C2(C)CC1(O2)C=O
Rotational constants A, B, C (GHz): 2.80248, 1.32807, 1.08116
Dipole moment mu (Debye): 2.7902
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1177.1595
Zero-point vibrational energy (Hartree): 0.155798
Internal energy at 0 K (Hartree): -422.977083
Internal energy at 298.15 K (Hartree): -422.967725
Enthalpy at 298.15 K (Hartree): -422.966781
Free energy at 298.15 K (Hartree): -423.011488
Heat capacity at 298.15 K (cal/mol K): 34.306
Atomization energy at 0 K (kcal/mol): -1830.9401126191
Atomization energy at 298.15 K (kcal/mol): -1841.9547780961
Atomization enthalpy at 298.15 K (kcal/mol): -1852.6236861141
Atomization free energy at 298.15 K (kcal/mol): -1703.0186379151