Molecule SMILES: OC1CC1OC1CC1O
Rotational constants A, B, C (GHz): 3.09926, 1.05977, 0.92891
Dipole moment mu (Debye): 2.9962
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1306.2779
Zero-point vibrational energy (Hartree): 0.156509
Internal energy at 0 K (Hartree): -460.096761
Internal energy at 298.15 K (Hartree): -460.087244
Enthalpy at 298.15 K (Hartree): -460.0863
Free energy at 298.15 K (Hartree): -460.132339
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -1769.3632819581
Atomization energy at 298.15 K (kcal/mol): -1780.277545995
Atomization enthalpy at 298.15 K (kcal/mol): -1790.946454013
Atomization free energy at 298.15 K (kcal/mol): -1641.921851639