Molecule SMILES: CC1C2CC(O)(C=O)C12
Rotational constants A, B, C (GHz): 2.21272, 1.71524, 1.20616
Dipole moment mu (Debye): 3.2179
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1082.9671
Zero-point vibrational energy (Hartree): 0.157182
Internal energy at 0 K (Hartree): -422.998864
Internal energy at 298.15 K (Hartree): -422.989924
Enthalpy at 298.15 K (Hartree): -422.98898
Free energy at 298.15 K (Hartree): -423.03212
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -1844.6078861481
Atomization energy at 298.15 K (kcal/mol): -1855.884850387
Atomization enthalpy at 298.15 K (kcal/mol): -1866.5537584051
Atomization free energy at 298.15 K (kcal/mol): -1715.9654036031