Molecule SMILES: OC1COC1CC1CC1
Rotational constants A, B, C (GHz): 3.37822, 0.9618, 0.83198
Dipole moment mu (Debye): 2.3986
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1442.784
Zero-point vibrational energy (Hartree): 0.181708
Internal energy at 0 K (Hartree): -424.185569
Internal energy at 298.15 K (Hartree): -424.176117
Enthalpy at 298.15 K (Hartree): -424.175173
Free energy at 298.15 K (Hartree): -424.221181
Heat capacity at 298.15 K (cal/mol K): 34.443
Atomization energy at 0 K (kcal/mol): -1961.424334079
Atomization energy at 298.15 K (kcal/mol): -1974.157119198
Atomization enthalpy at 298.15 K (kcal/mol): -1986.012019226
Atomization free energy at 298.15 K (kcal/mol): -1820.889300966