Molecule SMILES: CC1OC1C1CC1O
Rotational constants A, B, C (GHz): 4.33494, 1.25577, 1.07617
Dipole moment mu (Debye): 3.0897
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1124.8295
Zero-point vibrational energy (Hartree): 0.152173
Internal energy at 0 K (Hartree): -384.899539
Internal energy at 298.15 K (Hartree): -384.891059
Enthalpy at 298.15 K (Hartree): -384.890115
Free energy at 298.15 K (Hartree): -384.932897
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1686.1286056711
Atomization energy at 298.15 K (kcal/mol): -1696.805043797
Atomization enthalpy at 298.15 K (kcal/mol): -1706.881583319
Atomization free energy at 298.15 K (kcal/mol): -1566.677247449