Molecule SMILES: C1C2N1CC1=C2C=CN1
Rotational constants A, B, C (GHz): 4.02774, 1.54452, 1.21751
Dipole moment mu (Debye): 2.5436
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1000.6327
Zero-point vibrational energy (Hartree): 0.140221
Internal energy at 0 K (Hartree): -380.873922
Internal energy at 298.15 K (Hartree): -380.867355
Enthalpy at 298.15 K (Hartree): -380.866411
Free energy at 298.15 K (Hartree): -380.904599
Heat capacity at 298.15 K (cal/mol K): 27.164
Atomization energy at 0 K (kcal/mol): -1742.349019508
Atomization energy at 298.15 K (kcal/mol): -1753.337957116
Atomization enthalpy at 298.15 K (kcal/mol): -1762.820873124
Atomization free energy at 298.15 K (kcal/mol): -1625.3549865301