Molecule SMILES: OCC1OCC1(O)CO
Rotational constants A, B, C (GHz): 3.41573, 0.99822, 0.91401
Dipole moment mu (Debye): 4.0915
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1316.248
Zero-point vibrational energy (Hartree): 0.157572
Internal energy at 0 K (Hartree): -497.263505
Internal energy at 298.15 K (Hartree): -497.253842
Enthalpy at 298.15 K (Hartree): -497.252898
Free energy at 298.15 K (Hartree): -497.298244
Heat capacity at 298.15 K (cal/mol K): 35.339
Atomization energy at 0 K (kcal/mol): -1737.3207898911
Atomization energy at 298.15 K (kcal/mol): -1748.1428101051
Atomization enthalpy at 298.15 K (kcal/mol): -1758.811718123
Atomization free energy at 298.15 K (kcal/mol): -1609.0968558491