Molecule SMILES: C1C2C=CC3NC3CN12
Rotational constants A, B, C (GHz): 3.12726, 1.62094, 1.20025
Dipole moment mu (Debye): 0.9215
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1043.4879
Zero-point vibrational energy (Hartree): 0.16269
Internal energy at 0 K (Hartree): -382.015436
Internal energy at 298.15 K (Hartree): -382.008386
Enthalpy at 298.15 K (Hartree): -382.007441
Free energy at 298.15 K (Hartree): -382.046526
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1830.8077082201
Atomization energy at 298.15 K (kcal/mol): -1843.270664469
Atomization enthalpy at 298.15 K (kcal/mol): -1853.938944978
Atomization free energy at 298.15 K (kcal/mol): -1700.701874687