Molecule SMILES: OC1C2C3OC3C1C2O
Rotational constants A, B, C (GHz): 2.86172, 1.70209, 1.36831
Dipole moment mu (Debye): 3.7503
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 950.6034
Zero-point vibrational energy (Hartree): 0.137405
Internal energy at 0 K (Hartree): -458.903246
Internal energy at 298.15 K (Hartree): -458.896312
Enthalpy at 298.15 K (Hartree): -458.895368
Free energy at 298.15 K (Hartree): -458.934119
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1648.2734977371
Atomization energy at 298.15 K (kcal/mol): -1659.0315120331
Atomization enthalpy at 298.15 K (kcal/mol): -1668.5144280411
Atomization free energy at 298.15 K (kcal/mol): -1531.2505993451