Molecule SMILES: CC1=C2CC3C(OC1)C23
Rotational constants A, B, C (GHz): 2.68639, 1.9674, 1.3815
Dipole moment mu (Debye): 0.8617
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 975.9754
Zero-point vibrational energy (Hartree): 0.160272
Internal energy at 0 K (Hartree): -385.815377
Internal energy at 298.15 K (Hartree): -385.808021
Enthalpy at 298.15 K (Hartree): -385.807076
Free energy at 298.15 K (Hartree): -385.846738
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1866.1439950281
Atomization energy at 298.15 K (kcal/mol): -1878.4155610321
Atomization enthalpy at 298.15 K (kcal/mol): -1889.083841541
Atomization free energy at 298.15 K (kcal/mol): -1736.5684066001