Molecule SMILES: OCC1OC2C3OC1C23
Rotational constants A, B, C (GHz): 3.86597, 1.35468, 1.2149
Dipole moment mu (Debye): 3.0427
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1032.6744
Zero-point vibrational energy (Hartree): 0.136875
Internal energy at 0 K (Hartree): -458.900997
Internal energy at 298.15 K (Hartree): -458.893881
Enthalpy at 298.15 K (Hartree): -458.892936
Free energy at 298.15 K (Hartree): -458.932669
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1646.8622299961
Atomization energy at 298.15 K (kcal/mol): -1657.5060376541
Atomization enthalpy at 298.15 K (kcal/mol): -1666.9883261531
Atomization free energy at 298.15 K (kcal/mol): -1530.340711295