Molecule SMILES: CN1C=NC2CC12C=O
Rotational constants A, B, C (GHz): 2.59249, 1.64642, 1.19117
Dipole moment mu (Debye): 3.6529
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1046.6823
Zero-point vibrational energy (Hartree): 0.135965
Internal energy at 0 K (Hartree): -418.009302
Internal energy at 298.15 K (Hartree): -418.001127
Enthalpy at 298.15 K (Hartree): -418.000183
Free energy at 298.15 K (Hartree): -418.042082
Heat capacity at 298.15 K (cal/mol K): 30.284
Atomization energy at 0 K (kcal/mol): -1690.625335165
Atomization energy at 298.15 K (kcal/mol): -1700.604610792
Atomization enthalpy at 298.15 K (kcal/mol): -1710.0875268
Atomization free energy at 298.15 K (kcal/mol): -1574.694929942