Molecule SMILES: CC1=Cc2cn[nH]c2C1
Rotational constants A, B, C (GHz): 5.07582, 1.19022, 0.97576
Dipole moment mu (Debye): 2.9157
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1182.9257
Zero-point vibrational energy (Hartree): 0.13902
Internal energy at 0 K (Hartree): -380.902884
Internal energy at 298.15 K (Hartree): -380.895511
Enthalpy at 298.15 K (Hartree): -380.894566
Free energy at 298.15 K (Hartree): -380.934502
Heat capacity at 298.15 K (cal/mol K): 28.74
Atomization energy at 0 K (kcal/mol): -1760.522935166
Atomization energy at 298.15 K (kcal/mol): -1771.0061005201
Atomization enthalpy at 298.15 K (kcal/mol): -1780.488389019
Atomization free energy at 298.15 K (kcal/mol): -1644.1193881571