Molecule SMILES: COC1CC1C(=O)CO
Rotational constants A, B, C (GHz): 3.22571, 0.92136, 0.84068
Dipole moment mu (Debye): 4.0574
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1445.7092
Zero-point vibrational energy (Hartree): 0.156455
Internal energy at 0 K (Hartree): -460.148411
Internal energy at 298.15 K (Hartree): -460.138572
Enthalpy at 298.15 K (Hartree): -460.137628
Free energy at 298.15 K (Hartree): -460.18411
Heat capacity at 298.15 K (cal/mol K): 34.816
Atomization energy at 0 K (kcal/mol): -1801.7741218081
Atomization energy at 298.15 K (kcal/mol): -1812.486327947
Atomization enthalpy at 298.15 K (kcal/mol): -1823.155235965
Atomization free energy at 298.15 K (kcal/mol): -1674.408620078