Molecule SMILES: C1OC2COCC2O1
Rotational constants A, B, C (GHz): 3.88565, 2.14258, 1.63633
Dipole moment mu (Debye): 0.0208
Isotropic polarizability alpha (Bohr^3): 58.63
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 785.7649
Zero-point vibrational energy (Hartree): 0.133343
Internal energy at 0 K (Hartree): -420.873923
Internal energy at 298.15 K (Hartree): -420.867631
Enthalpy at 298.15 K (Hartree): -420.866687
Free energy at 298.15 K (Hartree): -420.904677
Heat capacity at 298.15 K (cal/mol K): 23.88
Atomization energy at 0 K (kcal/mol): -1533.7211022781
Atomization energy at 298.15 K (kcal/mol): -1543.992797099
Atomization enthalpy at 298.15 K (kcal/mol): -1552.883344611
Atomization free energy at 298.15 K (kcal/mol): -1425.75064872