Molecule SMILES: CN1CC=CC(=O)C1=N
Rotational constants A, B, C (GHz): 2.37593, 1.82231, 1.04699
Dipole moment mu (Debye): 5.1239
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1105.3091
Zero-point vibrational energy (Hartree): 0.137285
Internal energy at 0 K (Hartree): -418.043088
Internal energy at 298.15 K (Hartree): -418.034732
Enthalpy at 298.15 K (Hartree): -418.033788
Free energy at 298.15 K (Hartree): -418.076495
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1711.8263542391
Atomization energy at 298.15 K (kcal/mol): -1721.6920507371
Atomization enthalpy at 298.15 K (kcal/mol): -1731.174966745
Atomization free energy at 298.15 K (kcal/mol): -1596.2893971591