Molecule SMILES: C1C2NC2C2=CC=CN12
Rotational constants A, B, C (GHz): 3.99824, 1.59466, 1.24056
Dipole moment mu (Debye): 2.7858
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 987.6429
Zero-point vibrational energy (Hartree): 0.14049
Internal energy at 0 K (Hartree): -380.883286
Internal energy at 298.15 K (Hartree): -380.876846
Enthalpy at 298.15 K (Hartree): -380.875902
Free energy at 298.15 K (Hartree): -380.913958
Heat capacity at 298.15 K (cal/mol K): 26.601
Atomization energy at 0 K (kcal/mol): -1748.225013784
Atomization energy at 298.15 K (kcal/mol): -1759.2936450351
Atomization enthalpy at 298.15 K (kcal/mol): -1768.776561043
Atomization free energy at 298.15 K (kcal/mol): -1631.227843261