Molecule SMILES: OC1COC1C1CCC1
Rotational constants A, B, C (GHz): 3.12284, 1.13565, 0.90798
Dipole moment mu (Debye): 2.3258
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1329.8412
Zero-point vibrational energy (Hartree): 0.182489
Internal energy at 0 K (Hartree): -424.188456
Internal energy at 298.15 K (Hartree): -424.179355
Enthalpy at 298.15 K (Hartree): -424.17841
Free energy at 298.15 K (Hartree): -424.223319
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1963.235952562
Atomization energy at 298.15 K (kcal/mol): -1976.18899334
Atomization enthalpy at 298.15 K (kcal/mol): -1988.043265859
Atomization free energy at 298.15 K (kcal/mol): -1822.230915208