Molecule SMILES: C1OC2C1C1COCC21
Rotational constants A, B, C (GHz): 2.83501, 1.76144, 1.66834
Dipole moment mu (Debye): 2.62
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 917.1701
Zero-point vibrational energy (Hartree): 0.162461
Internal energy at 0 K (Hartree): -422.988522
Internal energy at 298.15 K (Hartree): -422.981769
Enthalpy at 298.15 K (Hartree): -422.980825
Free energy at 298.15 K (Hartree): -423.019593
Heat capacity at 298.15 K (cal/mol K): 27.45
Atomization energy at 0 K (kcal/mol): -1838.1181880701
Atomization energy at 298.15 K (kcal/mol): -1850.7675144921
Atomization enthalpy at 298.15 K (kcal/mol): -1861.43642251
Atomization free energy at 298.15 K (kcal/mol): -1708.1045983601