Molecule SMILES: OC1C2CC1(O)CC2
Rotational constants A, B, C (GHz): 2.90297, 2.36501, 1.73656
Dipole moment mu (Debye): 2.3166
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 815.7617
Zero-point vibrational energy (Hartree): 0.155129
Internal energy at 0 K (Hartree): -384.928423
Internal energy at 298.15 K (Hartree): -384.921254
Enthalpy at 298.15 K (Hartree): -384.92031
Free energy at 298.15 K (Hartree): -384.959134
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1704.2535756271
Atomization energy at 298.15 K (kcal/mol): -1715.752678052
Atomization enthalpy at 298.15 K (kcal/mol): -1725.829217574
Atomization free energy at 298.15 K (kcal/mol): -1583.141201082