Molecule SMILES: C1OC1C1CC1C1CO1
Rotational constants A, B, C (GHz): 3.37152, 1.05122, 0.92667
Dipole moment mu (Debye): 2.3677
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1308.8712
Zero-point vibrational energy (Hartree): 0.158639
Internal energy at 0 K (Hartree): -422.960378
Internal energy at 298.15 K (Hartree): -422.951884
Enthalpy at 298.15 K (Hartree): -422.95094
Free energy at 298.15 K (Hartree): -422.994336
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1820.4575747741
Atomization energy at 298.15 K (kcal/mol): -1832.014408027
Atomization enthalpy at 298.15 K (kcal/mol): -1842.683316045
Atomization free energy at 298.15 K (kcal/mol): -1692.2556035471