Molecule SMILES: CN1C=NC2(C1=O)CC2
Rotational constants A, B, C (GHz): 3.16809, 1.53443, 1.13253
Dipole moment mu (Debye): 2.112
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1078.1371
Zero-point vibrational energy (Hartree): 0.136993
Internal energy at 0 K (Hartree): -418.051018
Internal energy at 298.15 K (Hartree): -418.042865
Enthalpy at 298.15 K (Hartree): -418.041921
Free energy at 298.15 K (Hartree): -418.083849
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1716.802500609
Atomization energy at 298.15 K (kcal/mol): -1726.795581434
Atomization enthalpy at 298.15 K (kcal/mol): -1736.278497442
Atomization free energy at 298.15 K (kcal/mol): -1600.904098345