Molecule SMILES: CN1C=NC2CC1C2=O
Rotational constants A, B, C (GHz): 2.78542, 1.60784, 1.40819
Dipole moment mu (Debye): 4.3403
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 987.0067
Zero-point vibrational energy (Hartree): 0.137461
Internal energy at 0 K (Hartree): -418.001425
Internal energy at 298.15 K (Hartree): -417.99383
Enthalpy at 298.15 K (Hartree): -417.992886
Free energy at 298.15 K (Hartree): -418.03353
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1685.682446772
Atomization energy at 298.15 K (kcal/mol): -1696.025677619
Atomization enthalpy at 298.15 K (kcal/mol): -1705.508593627
Atomization free energy at 298.15 K (kcal/mol): -1569.328472974