Molecule SMILES: OCC1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 4.66064, 0.79727, 0.72746
Dipole moment mu (Debye): 2.7651
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1594.0712
Zero-point vibrational energy (Hartree): 0.182579
Internal energy at 0 K (Hartree): -424.192612
Internal energy at 298.15 K (Hartree): -424.1835
Enthalpy at 298.15 K (Hartree): -424.182556
Free energy at 298.15 K (Hartree): -424.227436
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -1965.8438799661
Atomization energy at 298.15 K (kcal/mol): -1978.790018145
Atomization enthalpy at 298.15 K (kcal/mol): -1990.644918173
Atomization free energy at 298.15 K (kcal/mol): -1824.8143697611