Molecule SMILES: CN=C1OCC11CN1
Rotational constants A, B, C (GHz): 3.84509, 1.63639, 1.27218
Dipole moment mu (Debye): 1.0029
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 972.8501
Zero-point vibrational energy (Hartree): 0.130761
Internal energy at 0 K (Hartree): -379.88314
Internal energy at 298.15 K (Hartree): -379.875326
Enthalpy at 298.15 K (Hartree): -379.874382
Free energy at 298.15 K (Hartree): -379.915681
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1515.3055956551
Atomization energy at 298.15 K (kcal/mol): -1524.622221778
Atomization enthalpy at 298.15 K (kcal/mol): -1533.51276929
Atomization free energy at 298.15 K (kcal/mol): -1408.352334186