Molecule SMILES: CC12CN1C=NC2C=O
Rotational constants A, B, C (GHz): 2.39405, 1.75726, 1.31943
Dipole moment mu (Debye): 1.0096
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1003.2779
Zero-point vibrational energy (Hartree): 0.135403
Internal energy at 0 K (Hartree): -417.999456
Internal energy at 298.15 K (Hartree): -417.991331
Enthalpy at 298.15 K (Hartree): -417.990387
Free energy at 298.15 K (Hartree): -418.03239
Heat capacity at 298.15 K (cal/mol K): 30.156
Atomization energy at 0 K (kcal/mol): -1684.446881551
Atomization energy at 298.15 K (kcal/mol): -1694.457532628
Atomization enthalpy at 298.15 K (kcal/mol): -1703.940448636
Atomization free energy at 298.15 K (kcal/mol): -1568.613112714