Molecule SMILES: O=CC12CC3CC3C1O2
Rotational constants A, B, C (GHz): 3.85057, 1.32352, 1.14694
Dipole moment mu (Debye): 2.6092
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1068.1487
Zero-point vibrational energy (Hartree): 0.136213
Internal energy at 0 K (Hartree): -421.81466
Internal energy at 298.15 K (Hartree): -421.807376
Enthalpy at 298.15 K (Hartree): -421.806432
Free energy at 298.15 K (Hartree): -421.846366
Heat capacity at 298.15 K (cal/mol K): 28.69
Atomization energy at 0 K (kcal/mol): -1729.3608382261
Atomization energy at 298.15 K (kcal/mol): -1739.899851881
Atomization enthalpy at 298.15 K (kcal/mol): -1749.382767889
Atomization free energy at 298.15 K (kcal/mol): -1613.1166785031