Molecule SMILES: CC12NC1C=CC21CN1
Rotational constants A, B, C (GHz): 2.45957, 1.89171, 1.34016
Dipole moment mu (Debye): 2.3018
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1007.537
Zero-point vibrational energy (Hartree): 0.16061
Internal energy at 0 K (Hartree): -382.024866
Internal energy at 298.15 K (Hartree): -382.017082
Enthalpy at 298.15 K (Hartree): -382.016138
Free energy at 298.15 K (Hartree): -382.056615
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1836.72511809
Atomization energy at 298.15 K (kcal/mol): -1848.7274827331
Atomization enthalpy at 298.15 K (kcal/mol): -1859.396390751
Atomization free energy at 298.15 K (kcal/mol): -1707.0328129881