Molecule SMILES: C1COc2c(non2)O1
Rotational constants A, B, C (GHz): 3.61072, 1.71315, 1.19924
Dipole moment mu (Debye): 5.6224
Isotropic polarizability alpha (Bohr^3): 59.56
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 933.7302
Zero-point vibrational energy (Hartree): 0.09141
Internal energy at 0 K (Hartree): -489.826844
Internal energy at 298.15 K (Hartree): -489.82064
Enthalpy at 298.15 K (Hartree): -489.819695
Free energy at 298.15 K (Hartree): -489.857564
Heat capacity at 298.15 K (cal/mol K): 23.938
Atomization energy at 0 K (kcal/mol): -1303.464832345
Atomization energy at 298.15 K (kcal/mol): -1311.125462217
Atomization enthalpy at 298.15 K (kcal/mol): -1318.235766696
Atomization free energy at 298.15 K (kcal/mol): -1212.4716347821