Molecule SMILES: CC(C)C1=CC2CC1O2
Rotational constants A, B, C (GHz): 3.2348, 1.17639, 1.10943
Dipole moment mu (Debye): 1.8996
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1227.4223
Zero-point vibrational energy (Hartree): 0.182476
Internal energy at 0 K (Hartree): -387.049976
Internal energy at 298.15 K (Hartree): -387.041376
Enthalpy at 298.15 K (Hartree): -387.040432
Free energy at 298.15 K (Hartree): -387.083418
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -2013.0143590051
Atomization energy at 298.15 K (kcal/mol): -2026.2824093011
Atomization enthalpy at 298.15 K (kcal/mol): -2038.137309329
Atomization free energy at 298.15 K (kcal/mol): -1871.3736550341