Molecule SMILES: OC1CC1C1COC1
Rotational constants A, B, C (GHz): 4.50434, 1.25468, 1.0947
Dipole moment mu (Debye): 3.2151
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1095.2033
Zero-point vibrational energy (Hartree): 0.15365
Internal energy at 0 K (Hartree): -384.891849
Internal energy at 298.15 K (Hartree): -384.883795
Enthalpy at 298.15 K (Hartree): -384.88285
Free energy at 298.15 K (Hartree): -384.925207
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1681.303061461
Atomization energy at 298.15 K (kcal/mol): -1692.2468184211
Atomization enthalpy at 298.15 K (kcal/mol): -1702.322730434
Atomization free energy at 298.15 K (kcal/mol): -1561.8517032391