Molecule SMILES: OCC1C2CN1C2CO
Rotational constants A, B, C (GHz): 2.68767, 1.13321, 0.94933
Dipole moment mu (Debye): 2.6117
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1299.3647
Zero-point vibrational energy (Hartree): 0.172149
Internal energy at 0 K (Hartree): -440.18086
Internal energy at 298.15 K (Hartree): -440.172176
Enthalpy at 298.15 K (Hartree): -440.171232
Free energy at 298.15 K (Hartree): -440.214811
Heat capacity at 298.15 K (cal/mol K): 32.999
Atomization energy at 0 K (kcal/mol): -1809.865222854
Atomization energy at 298.15 K (kcal/mol): -1822.190754632
Atomization enthalpy at 298.15 K (kcal/mol): -1833.452658655
Atomization free energy at 298.15 K (kcal/mol): -1674.665271259