Molecule SMILES: OC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.66332, 3.02423, 2.27602
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 57.01
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 637.2812
Zero-point vibrational energy (Hartree): 0.125251
Internal energy at 0 K (Hartree): -345.600119
Internal energy at 298.15 K (Hartree): -345.593712
Enthalpy at 298.15 K (Hartree): -345.592768
Free energy at 298.15 K (Hartree): -345.629875
Heat capacity at 298.15 K (cal/mol K): 25.239
Atomization energy at 0 K (kcal/mol): -1402.4305317531
Atomization energy at 298.15 K (kcal/mol): -1411.741510295
Atomization enthalpy at 298.15 K (kcal/mol): -1420.039689311
Atomization free energy at 298.15 K (kcal/mol): -1303.21696629