Molecule SMILES: CN=C1OCC11CN1C
Rotational constants A, B, C (GHz): 2.541, 1.36651, 1.03569
Dipole moment mu (Debye): 0.9293
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1222.6402
Zero-point vibrational energy (Hartree): 0.158147
Internal energy at 0 K (Hartree): -419.166656
Internal energy at 298.15 K (Hartree): -419.157364
Enthalpy at 298.15 K (Hartree): -419.15642
Free energy at 298.15 K (Hartree): -419.201006
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1789.023766437
Atomization energy at 298.15 K (kcal/mol): -1800.079219999
Atomization enthalpy at 298.15 K (kcal/mol): -1810.748128017
Atomization free energy at 298.15 K (kcal/mol): -1660.707588572