Molecule SMILES: OCC1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.30882, 1.27036, 1.15822
Dipole moment mu (Debye): 2.5696
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1115.8973
Zero-point vibrational energy (Hartree): 0.15955
Internal energy at 0 K (Hartree): -422.95195
Internal energy at 298.15 K (Hartree): -422.944054
Enthalpy at 298.15 K (Hartree): -422.94311
Free energy at 298.15 K (Hartree): -422.984482
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1815.1689289221
Atomization energy at 298.15 K (kcal/mol): -1827.1010125571
Atomization enthalpy at 298.15 K (kcal/mol): -1837.769920575
Atomization free energy at 298.15 K (kcal/mol): -1686.072129861