Molecule SMILES: CC1=CC2C(C#N)N2C1
Rotational constants A, B, C (GHz): 2.49283, 1.61027, 1.28253
Dipole moment mu (Debye): 2.9912
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1040.9386
Zero-point vibrational energy (Hartree): 0.136652
Internal energy at 0 K (Hartree): -380.870479
Internal energy at 298.15 K (Hartree): -380.862524
Enthalpy at 298.15 K (Hartree): -380.86158
Free energy at 298.15 K (Hartree): -380.902981
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1740.1885060211
Atomization energy at 298.15 K (kcal/mol): -1750.3064611371
Atomization enthalpy at 298.15 K (kcal/mol): -1759.789377145
Atomization free energy at 298.15 K (kcal/mol): -1624.3396769681