Molecule SMILES: OCC1(O)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.97605, 1.24881, 1.12543
Dipole moment mu (Debye): 3.5623
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1083.266
Zero-point vibrational energy (Hartree): 0.13465
Internal energy at 0 K (Hartree): -458.852045
Internal energy at 298.15 K (Hartree): -458.844304
Enthalpy at 298.15 K (Hartree): -458.84336
Free energy at 298.15 K (Hartree): -458.884125
Heat capacity at 298.15 K (cal/mol K): 30.551
Atomization energy at 0 K (kcal/mol): -1616.1444094281
Atomization energy at 298.15 K (kcal/mol): -1626.3960239611
Atomization enthalpy at 298.15 K (kcal/mol): -1635.8789399691
Atomization free energy at 298.15 K (kcal/mol): -1499.878914399