Molecule SMILES: OC1COCC2OC12
Rotational constants A, B, C (GHz): 3.25543, 2.20152, 1.50841
Dipole moment mu (Debye): 1.7971
Isotropic polarizability alpha (Bohr^3): 59.93
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 829.481
Zero-point vibrational energy (Hartree): 0.131458
Internal energy at 0 K (Hartree): -420.848938
Internal energy at 298.15 K (Hartree): -420.841957
Enthalpy at 298.15 K (Hartree): -420.841013
Free energy at 298.15 K (Hartree): -420.879953
Heat capacity at 298.15 K (cal/mol K): 26.695
Atomization energy at 0 K (kcal/mol): -1518.042789913
Atomization energy at 298.15 K (kcal/mol): -1527.882131033
Atomization enthalpy at 298.15 K (kcal/mol): -1536.772678545
Atomization free energy at 298.15 K (kcal/mol): -1410.236116204