Molecule SMILES: OCCC1C2C3OC1C23
Rotational constants A, B, C (GHz): 4.45206, 0.93054, 0.89442
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1339.2196
Zero-point vibrational energy (Hartree): 0.159365
Internal energy at 0 K (Hartree): -422.945672
Internal energy at 298.15 K (Hartree): -422.9376
Enthalpy at 298.15 K (Hartree): -422.936656
Free energy at 298.15 K (Hartree): -422.978976
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1811.2294274201
Atomization energy at 298.15 K (kcal/mol): -1823.051069471
Atomization enthalpy at 298.15 K (kcal/mol): -1833.7199774891
Atomization free energy at 298.15 K (kcal/mol): -1682.6170653071