Molecule SMILES: OCC1(O)CC11COC1
Rotational constants A, B, C (GHz): 3.35572, 1.06664, 0.97684
Dipole moment mu (Debye): 2.9997
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1259.6476
Zero-point vibrational energy (Hartree): 0.157467
Internal energy at 0 K (Hartree): -460.108679
Internal energy at 298.15 K (Hartree): -460.099402
Enthalpy at 298.15 K (Hartree): -460.098458
Free energy at 298.15 K (Hartree): -460.142851
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1776.8419342201
Atomization energy at 298.15 K (kcal/mol): -1787.906800417
Atomization enthalpy at 298.15 K (kcal/mol): -1798.575708435
Atomization free energy at 298.15 K (kcal/mol): -1648.518226247