Molecule SMILES: OC1COC1C1CC1
Rotational constants A, B, C (GHz): 3.70716, 1.55149, 1.21393
Dipole moment mu (Debye): 2.2538
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1018.7172
Zero-point vibrational energy (Hartree): 0.153339
Internal energy at 0 K (Hartree): -384.897739
Internal energy at 298.15 K (Hartree): -384.889605
Enthalpy at 298.15 K (Hartree): -384.88866
Free energy at 298.15 K (Hartree): -384.931103
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1684.999089471
Atomization energy at 298.15 K (kcal/mol): -1695.8926457111
Atomization enthalpy at 298.15 K (kcal/mol): -1705.968557724
Atomization free energy at 298.15 K (kcal/mol): -1565.5514963031