Molecule SMILES: COC1C2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.60614, 1.50067, 1.18067
Dipole moment mu (Debye): 2.249
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1104.2122
Zero-point vibrational energy (Hartree): 0.159058
Internal energy at 0 K (Hartree): -460.120489
Internal energy at 298.15 K (Hartree): -460.112146
Enthalpy at 298.15 K (Hartree): -460.111202
Free energy at 298.15 K (Hartree): -460.153357
Heat capacity at 298.15 K (cal/mol K): 32.181
Atomization energy at 0 K (kcal/mol): -1784.2528155101
Atomization energy at 298.15 K (kcal/mol): -1795.903775113
Atomization enthalpy at 298.15 K (kcal/mol): -1806.572683131
Atomization free energy at 298.15 K (kcal/mol): -1655.1108358011