Molecule SMILES: OCC1(O)COCC1O
Rotational constants A, B, C (GHz): 2.55371, 1.36849, 1.18587
Dipole moment mu (Debye): 2.6077
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1115.243
Zero-point vibrational energy (Hartree): 0.157905
Internal energy at 0 K (Hartree): -497.285563
Internal energy at 298.15 K (Hartree): -497.276003
Enthalpy at 298.15 K (Hartree): -497.275059
Free energy at 298.15 K (Hartree): -497.319843
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -1751.1623834131
Atomization energy at 298.15 K (kcal/mol): -1762.049037054
Atomization enthalpy at 298.15 K (kcal/mol): -1772.717945072
Atomization free energy at 298.15 K (kcal/mol): -1622.6504227401