Molecule SMILES: CCC12CC(C)=CC1O2
Rotational constants A, B, C (GHz): 3.35989, 1.12988, 0.94758
Dipole moment mu (Debye): 1.9164
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1332.8969
Zero-point vibrational energy (Hartree): 0.18143
Internal energy at 0 K (Hartree): -387.098258
Internal energy at 298.15 K (Hartree): -387.089144
Enthalpy at 298.15 K (Hartree): -387.0882
Free energy at 298.15 K (Hartree): -387.131995
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -2043.3117485431
Atomization energy at 298.15 K (kcal/mol): -2056.2572592131
Atomization enthalpy at 298.15 K (kcal/mol): -2068.112159241
Atomization free energy at 298.15 K (kcal/mol): -1901.8561597271