Molecule SMILES: c1c(cn2c1C=CC2)N
Rotational constants A, B, C (GHz): 5.01617, 1.23976, 1.00167
Dipole moment mu (Debye): 1.6869
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.1652
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1149.8176
Zero-point vibrational energy (Hartree): 0.139011
Internal energy at 0 K (Hartree): -380.909631
Internal energy at 298.15 K (Hartree): -380.902151
Enthalpy at 298.15 K (Hartree): -380.901207
Free energy at 298.15 K (Hartree): -380.941303
Heat capacity at 298.15 K (cal/mol K): 29.623
Atomization energy at 0 K (kcal/mol): -1764.756738389
Atomization energy at 298.15 K (kcal/mol): -1775.17276028
Atomization enthalpy at 298.15 K (kcal/mol): -1784.655676288
Atomization free energy at 298.15 K (kcal/mol): -1648.387076866