Molecule SMILES: OC(C1CC1)C1CCO1
Rotational constants A, B, C (GHz): 2.85732, 1.13972, 0.88064
Dipole moment mu (Debye): 0.9934
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1360.3109
Zero-point vibrational energy (Hartree): 0.181772
Internal energy at 0 K (Hartree): -424.18629
Internal energy at 298.15 K (Hartree): -424.176789
Enthalpy at 298.15 K (Hartree): -424.175845
Free energy at 298.15 K (Hartree): -424.221494
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -1961.8767680681
Atomization energy at 298.15 K (kcal/mol): -1974.578805246
Atomization enthalpy at 298.15 K (kcal/mol): -1986.433705274
Atomization free energy at 298.15 K (kcal/mol): -1821.0857112831