Molecule SMILES: CC1=CC2C3CC2(C1)O3
Rotational constants A, B, C (GHz): 4.14627, 1.3037, 1.20428
Dipole moment mu (Debye): 2.3552
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1091.3249
Zero-point vibrational energy (Hartree): 0.159557
Internal energy at 0 K (Hartree): -385.804538
Internal energy at 298.15 K (Hartree): -385.797194
Enthalpy at 298.15 K (Hartree): -385.79625
Free energy at 298.15 K (Hartree): -385.835892
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1859.342424977
Atomization energy at 298.15 K (kcal/mol): -1871.6215210891
Atomization enthalpy at 298.15 K (kcal/mol): -1882.290429107
Atomization free energy at 298.15 K (kcal/mol): -1729.7624439861