Molecule SMILES: OCC1OCC1C1CO1
Rotational constants A, B, C (GHz): 2.92964, 1.15476, 0.96213
Dipole moment mu (Debye): 3.7891
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1256.0731
Zero-point vibrational energy (Hartree): 0.158988
Internal energy at 0 K (Hartree): -460.106768
Internal energy at 298.15 K (Hartree): -460.097958
Enthalpy at 298.15 K (Hartree): -460.097014
Free energy at 298.15 K (Hartree): -460.141066
Heat capacity at 298.15 K (cal/mol K): 32.018
Atomization energy at 0 K (kcal/mol): -1775.6427645211
Atomization energy at 298.15 K (kcal/mol): -1787.000677421
Atomization enthalpy at 298.15 K (kcal/mol): -1797.669585439
Atomization free energy at 298.15 K (kcal/mol): -1647.3981226821