Molecule SMILES: OCC1(CO1)C1COC1
Rotational constants A, B, C (GHz): 3.44325, 1.09827, 0.95158
Dipole moment mu (Debye): 1.8224
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1255.1441
Zero-point vibrational energy (Hartree): 0.158806
Internal energy at 0 K (Hartree): -460.108179
Internal energy at 298.15 K (Hartree): -460.09944
Enthalpy at 298.15 K (Hartree): -460.098495
Free energy at 298.15 K (Hartree): -460.14214
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1776.5281797201
Atomization energy at 298.15 K (kcal/mol): -1787.9306457591
Atomization enthalpy at 298.15 K (kcal/mol): -1798.5989262681
Atomization free energy at 298.15 K (kcal/mol): -1648.072067348