Molecule SMILES: OC1C2CC(C2)C1O
Rotational constants A, B, C (GHz): 3.15391, 2.24834, 1.77273
Dipole moment mu (Debye): 2.0725
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 804.0037
Zero-point vibrational energy (Hartree): 0.156129
Internal energy at 0 K (Hartree): -384.925074
Internal energy at 298.15 K (Hartree): -384.918222
Enthalpy at 298.15 K (Hartree): -384.917278
Free energy at 298.15 K (Hartree): -384.955719
Heat capacity at 298.15 K (cal/mol K): 27.908
Atomization energy at 0 K (kcal/mol): -1702.1520479861
Atomization energy at 298.15 K (kcal/mol): -1713.850070764
Atomization enthalpy at 298.15 K (kcal/mol): -1723.926610286
Atomization free energy at 298.15 K (kcal/mol): -1580.998257847