Molecule SMILES: OC(CC1CO1)C1CC1
Rotational constants A, B, C (GHz): 4.51602, 0.74976, 0.72598
Dipole moment mu (Debye): 2.7716
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1631.4843
Zero-point vibrational energy (Hartree): 0.18122
Internal energy at 0 K (Hartree): -424.184255
Internal energy at 298.15 K (Hartree): -424.174725
Enthalpy at 298.15 K (Hartree): -424.173781
Free energy at 298.15 K (Hartree): -424.219494
Heat capacity at 298.15 K (cal/mol K): 35.219
Atomization energy at 0 K (kcal/mol): -1960.5997872531
Atomization energy at 298.15 K (kcal/mol): -1973.2836266701
Atomization enthalpy at 298.15 K (kcal/mol): -1985.138526698
Atomization free energy at 298.15 K (kcal/mol): -1819.830693283