Molecule SMILES: C(CC1CO1)C1CC1
Rotational constants A, B, C (GHz): 7.5073, 0.79583, 0.76282
Dipole moment mu (Debye): 1.6775
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3595
Electronic spatial extent r2 (Bohr^2): 1511.7575
Zero-point vibrational energy (Hartree): 0.176693
Internal energy at 0 K (Hartree): -348.969625
Internal energy at 298.15 K (Hartree): -348.961119
Enthalpy at 298.15 K (Hartree): -348.960175
Free energy at 298.15 K (Hartree): -349.003646
Heat capacity at 298.15 K (cal/mol K): 30.987
Atomization energy at 0 K (kcal/mol): -1866.441434294
Atomization energy at 298.15 K (kcal/mol): -1878.879290183
Atomization enthalpy at 298.15 K (kcal/mol): -1890.141821715
Atomization free energy at 298.15 K (kcal/mol): -1734.291176439