Molecule SMILES: N=C1OCC11NC1C#N
Rotational constants A, B, C (GHz): 2.88092, 1.35069, 1.07842
Dipole moment mu (Debye): 6.282
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1088.9097
Zero-point vibrational energy (Hartree): 0.10129
Internal energy at 0 K (Hartree): -432.832353
Internal energy at 298.15 K (Hartree): -432.824627
Enthalpy at 298.15 K (Hartree): -432.823683
Free energy at 298.15 K (Hartree): -432.865043
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1431.326693694
Atomization energy at 298.15 K (kcal/mol): -1438.921435121
Atomization enthalpy at 298.15 K (kcal/mol): -1446.625363114
Atomization free energy at 298.15 K (kcal/mol): -1335.0881484