Molecule SMILES: OCC12CC1CCOC2
Rotational constants A, B, C (GHz): 3.0447, 1.24282, 1.04631
Dipole moment mu (Debye): 1.8788
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1212.2433
Zero-point vibrational energy (Hartree): 0.18438
Internal energy at 0 K (Hartree): -424.213905
Internal energy at 298.15 K (Hartree): -424.205429
Enthalpy at 298.15 K (Hartree): -424.204485
Free energy at 298.15 K (Hartree): -424.246898
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1979.2054291031
Atomization energy at 298.15 K (kcal/mol): -1992.550663006
Atomization enthalpy at 298.15 K (kcal/mol): -2004.405563034
Atomization free energy at 298.15 K (kcal/mol): -1837.0269499191