Molecule SMILES: OCC1OC11COC1
Rotational constants A, B, C (GHz): 5.73842, 1.15851, 1.08478
Dipole moment mu (Debye): 0.4298
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1083.7704
Zero-point vibrational energy (Hartree): 0.129297
Internal energy at 0 K (Hartree): -420.819744
Internal energy at 298.15 K (Hartree): -420.811898
Enthalpy at 298.15 K (Hartree): -420.810954
Free energy at 298.15 K (Hartree): -420.852534
Heat capacity at 298.15 K (cal/mol K): 28.084
Atomization energy at 0 K (kcal/mol): -1499.7232921671
Atomization energy at 298.15 K (kcal/mol): -1509.019838002
Atomization enthalpy at 298.15 K (kcal/mol): -1517.910385514
Atomization free energy at 298.15 K (kcal/mol): -1393.030446933