Molecule SMILES: OCC1OCCC2CC12
Rotational constants A, B, C (GHz): 2.92535, 1.30111, 1.00415
Dipole moment mu (Debye): 2.6272
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1224.0301
Zero-point vibrational energy (Hartree): 0.184776
Internal energy at 0 K (Hartree): -424.216902
Internal energy at 298.15 K (Hartree): -424.2086
Enthalpy at 298.15 K (Hartree): -424.207656
Free energy at 298.15 K (Hartree): -424.249762
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1981.0860735761
Atomization energy at 298.15 K (kcal/mol): -1994.540494045
Atomization enthalpy at 298.15 K (kcal/mol): -2006.395394073
Atomization free energy at 298.15 K (kcal/mol): -1838.824135695