Molecule SMILES: OC1C2COC12
Rotational constants A, B, C (GHz): 6.48448, 3.75961, 3.55888
Dipole moment mu (Debye): 1.6786
Isotropic polarizability alpha (Bohr^3): 45.07
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 442.4333
Zero-point vibrational energy (Hartree): 0.096937
Internal energy at 0 K (Hartree): -306.308471
Internal energy at 298.15 K (Hartree): -306.30339
Enthalpy at 298.15 K (Hartree): -306.302446
Free energy at 298.15 K (Hartree): -306.33666
Heat capacity at 298.15 K (cal/mol K): 19.197
Atomization energy at 0 K (kcal/mol): -1123.609457783
Atomization energy at 298.15 K (kcal/mol): -1131.086227518
Atomization enthalpy at 298.15 K (kcal/mol): -1137.606046028
Atomization free energy at 298.15 K (kcal/mol): -1045.910665894