Molecule SMILES: OC1C2CC(O2)C11CC1
Rotational constants A, B, C (GHz): 2.46502, 1.83186, 1.39676
Dipole moment mu (Debye): 1.1927
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 989.9492
Zero-point vibrational energy (Hartree): 0.160331
Internal energy at 0 K (Hartree): -422.981083
Internal energy at 298.15 K (Hartree): -422.973519
Enthalpy at 298.15 K (Hartree): -422.972574
Free energy at 298.15 K (Hartree): -423.012751
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1833.4501486191
Atomization energy at 298.15 K (kcal/mol): -1845.590565242
Atomization enthalpy at 298.15 K (kcal/mol): -1856.258845751
Atomization free energy at 298.15 K (kcal/mol): -1703.8111817821