Molecule SMILES: OC1COC1C1CN1
Rotational constants A, B, C (GHz): 3.4792, 1.82537, 1.48269
Dipole moment mu (Debye): 1.2842
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 884.4283
Zero-point vibrational energy (Hartree): 0.14332
Internal energy at 0 K (Hartree): -400.94199
Internal energy at 298.15 K (Hartree): -400.934504
Enthalpy at 298.15 K (Hartree): -400.933559
Free energy at 298.15 K (Hartree): -400.974002
Heat capacity at 298.15 K (cal/mol K): 27.894
Atomization energy at 0 K (kcal/mol): -1564.162818886
Atomization energy at 298.15 K (kcal/mol): -1574.573820705
Atomization enthalpy at 298.15 K (kcal/mol): -1584.056736713
Atomization free energy at 298.15 K (kcal/mol): -1450.244207517