Molecule SMILES: OC1C2C3OC1COC23
Rotational constants A, B, C (GHz): 2.88948, 1.7844, 1.61695
Dipole moment mu (Debye): 0.5862
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 888.9108
Zero-point vibrational energy (Hartree): 0.138432
Internal energy at 0 K (Hartree): -458.940174
Internal energy at 298.15 K (Hartree): -458.933436
Enthalpy at 298.15 K (Hartree): -458.932492
Free energy at 298.15 K (Hartree): -458.971134
Heat capacity at 298.15 K (cal/mol K): 27.436
Atomization energy at 0 K (kcal/mol): -1671.4461500891
Atomization energy at 298.15 K (kcal/mol): -1682.327156149
Atomization enthalpy at 298.15 K (kcal/mol): -1691.810072157
Atomization free energy at 298.15 K (kcal/mol): -1554.47784498