Molecule SMILES: OC12CC(O)(C1)C=CC2
Rotational constants A, B, C (GHz): 2.62499, 1.70554, 1.24573
Dipole moment mu (Debye): 1.7853
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1030.968
Zero-point vibrational energy (Hartree): 0.159324
Internal energy at 0 K (Hartree): -423.022868
Internal energy at 298.15 K (Hartree): -423.014966
Enthalpy at 298.15 K (Hartree): -423.014022
Free energy at 298.15 K (Hartree): -423.054363
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -1859.6706121841
Atomization energy at 298.15 K (kcal/mol): -1871.5989307651
Atomization enthalpy at 298.15 K (kcal/mol): -1882.267838783
Atomization free energy at 298.15 K (kcal/mol): -1729.92308629