Molecule SMILES: C1CC2C1OC1COC21
Rotational constants A, B, C (GHz): 2.80673, 1.84423, 1.52857
Dipole moment mu (Debye): 0.9211
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 937.0901
Zero-point vibrational energy (Hartree): 0.161939
Internal energy at 0 K (Hartree): -422.998833
Internal energy at 298.15 K (Hartree): -422.991919
Enthalpy at 298.15 K (Hartree): -422.990975
Free energy at 298.15 K (Hartree): -423.030273
Heat capacity at 298.15 K (cal/mol K): 27.877
Atomization energy at 0 K (kcal/mol): -1844.5884333691
Atomization energy at 298.15 K (kcal/mol): -1857.136730842
Atomization enthalpy at 298.15 K (kcal/mol): -1867.80563886
Atomization free energy at 298.15 K (kcal/mol): -1714.8063944801