Molecule SMILES: OC1CC1C1CC1O
Rotational constants A, B, C (GHz): 4.15327, 1.2868, 1.08765
Dipole moment mu (Debye): 0.0014
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1100.3817
Zero-point vibrational energy (Hartree): 0.152733
Internal energy at 0 K (Hartree): -384.894265
Internal energy at 298.15 K (Hartree): -384.885908
Enthalpy at 298.15 K (Hartree): -384.884964
Free energy at 298.15 K (Hartree): -384.927326
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1682.8191232051
Atomization energy at 298.15 K (kcal/mol): -1693.572744938
Atomization enthalpy at 298.15 K (kcal/mol): -1703.64928446
Atomization free energy at 298.15 K (kcal/mol): -1563.1813948101