Molecule SMILES: OCC12CC3CC1OC23
Rotational constants A, B, C (GHz): 2.99979, 1.5008, 1.35592
Dipole moment mu (Debye): 1.625
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1021.7376
Zero-point vibrational energy (Hartree): 0.160807
Internal energy at 0 K (Hartree): -422.976883
Internal energy at 298.15 K (Hartree): -422.969445
Enthalpy at 298.15 K (Hartree): -422.9685
Free energy at 298.15 K (Hartree): -423.008849
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1830.8146108191
Atomization energy at 298.15 K (kcal/mol): -1843.0340935761
Atomization enthalpy at 298.15 K (kcal/mol): -1853.702374085
Atomization free energy at 298.15 K (kcal/mol): -1701.362641664