Molecule SMILES: CC12OC1C1OC1C2O
Rotational constants A, B, C (GHz): 2.6316, 1.85602, 1.39616
Dipole moment mu (Debye): 3.2992
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 954.0394
Zero-point vibrational energy (Hartree): 0.135294
Internal energy at 0 K (Hartree): -458.9242
Internal energy at 298.15 K (Hartree): -458.916492
Enthalpy at 298.15 K (Hartree): -458.915548
Free energy at 298.15 K (Hartree): -458.956035
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1661.4223213231
Atomization energy at 298.15 K (kcal/mol): -1671.6946436531
Atomization enthalpy at 298.15 K (kcal/mol): -1681.1775596611
Atomization free energy at 298.15 K (kcal/mol): -1545.003086589