Molecule SMILES: OCC12CC1COC2
Rotational constants A, B, C (GHz): 4.17024, 1.57125, 1.36245
Dipole moment mu (Debye): 2.7009
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 944.6469
Zero-point vibrational energy (Hartree): 0.154784
Internal energy at 0 K (Hartree): -384.924252
Internal energy at 298.15 K (Hartree): -384.916674
Enthalpy at 298.15 K (Hartree): -384.91573
Free energy at 298.15 K (Hartree): -384.956095
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1701.6362355881
Atomization energy at 298.15 K (kcal/mol): -1712.8786868321
Atomization enthalpy at 298.15 K (kcal/mol): -1722.955226354
Atomization free energy at 298.15 K (kcal/mol): -1581.2342012311