Molecule SMILES: CC12NC1C1(CN1)C=C2
Rotational constants A, B, C (GHz): 3.5872, 1.31657, 1.18433
Dipole moment mu (Debye): 2.9846
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1114.7706
Zero-point vibrational energy (Hartree): 0.160452
Internal energy at 0 K (Hartree): -382.025271
Internal energy at 298.15 K (Hartree): -382.017414
Enthalpy at 298.15 K (Hartree): -382.01647
Free energy at 298.15 K (Hartree): -382.057206
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1836.979259235
Atomization energy at 298.15 K (kcal/mol): -1848.935815721
Atomization enthalpy at 298.15 K (kcal/mol): -1859.604723739
Atomization free energy at 298.15 K (kcal/mol): -1707.4036708071