Molecule SMILES: CC1C2C1C1=CC=NN21
Rotational constants A, B, C (GHz): 4.72146, 1.25574, 1.15195
Dipole moment mu (Debye): 3.1341
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1095.3191
Zero-point vibrational energy (Hartree): 0.138238
Internal energy at 0 K (Hartree): -380.825024
Internal energy at 298.15 K (Hartree): -380.817997
Enthalpy at 298.15 K (Hartree): -380.817053
Free energy at 298.15 K (Hartree): -380.856374
Heat capacity at 298.15 K (cal/mol K): 27.73
Atomization energy at 0 K (kcal/mol): -1711.665084426
Atomization energy at 298.15 K (kcal/mol): -1722.3653678941
Atomization enthalpy at 298.15 K (kcal/mol): -1731.848283902
Atomization free energy at 298.15 K (kcal/mol): -1595.0933650051