Molecule SMILES: OCC1(O)C2C3OC1C23
Rotational constants A, B, C (GHz): 3.23219, 1.51192, 1.29229
Dipole moment mu (Debye): 1.4957
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 994.4867
Zero-point vibrational energy (Hartree): 0.135182
Internal energy at 0 K (Hartree): -458.877012
Internal energy at 298.15 K (Hartree): -458.869255
Enthalpy at 298.15 K (Hartree): -458.86831
Free energy at 298.15 K (Hartree): -458.90904
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1631.8114266311
Atomization energy at 298.15 K (kcal/mol): -1642.0530010201
Atomization enthalpy at 298.15 K (kcal/mol): -1651.535289519
Atomization free energy at 298.15 K (kcal/mol): -1515.513301134