Molecule SMILES: OC1(CC1)C1CCO1
Rotational constants A, B, C (GHz): 3.7056, 1.70001, 1.41723
Dipole moment mu (Debye): 1.2588
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 930.3254
Zero-point vibrational energy (Hartree): 0.152573
Internal energy at 0 K (Hartree): -384.898434
Internal energy at 298.15 K (Hartree): -384.890108
Enthalpy at 298.15 K (Hartree): -384.889164
Free energy at 298.15 K (Hartree): -384.931859
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1685.4352082261
Atomization energy at 298.15 K (kcal/mol): -1696.2082827381
Atomization enthalpy at 298.15 K (kcal/mol): -1706.28482226
Atomization free energy at 298.15 K (kcal/mol): -1566.025893107