Molecule SMILES: OCC1COCO1
Rotational constants A, B, C (GHz): 6.05336, 1.89231, 1.5841
Dipole moment mu (Debye): 1.2012
Isotropic polarizability alpha (Bohr^3): 52.62
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 766.6366
Zero-point vibrational energy (Hartree): 0.126193
Internal energy at 0 K (Hartree): -382.77957
Internal energy at 298.15 K (Hartree): -382.772776
Enthalpy at 298.15 K (Hartree): -382.771832
Free energy at 298.15 K (Hartree): -382.810949
Heat capacity at 298.15 K (cal/mol K): 24.034
Atomization energy at 0 K (kcal/mol): -1378.361796549
Atomization energy at 298.15 K (kcal/mol): -1387.429301599
Atomization enthalpy at 298.15 K (kcal/mol): -1395.727480615
Atomization free energy at 298.15 K (kcal/mol): -1279.910654521