Molecule SMILES: CC1=CC2CN2C1C#N
Rotational constants A, B, C (GHz): 2.26625, 1.86276, 1.16581
Dipole moment mu (Debye): 3.9863
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1056.3934
Zero-point vibrational energy (Hartree): 0.13667
Internal energy at 0 K (Hartree): -380.866153
Internal energy at 298.15 K (Hartree): -380.858181
Enthalpy at 298.15 K (Hartree): -380.857236
Free energy at 298.15 K (Hartree): -380.898635
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1737.473902087
Atomization energy at 298.15 K (kcal/mol): -1747.5811895501
Atomization enthalpy at 298.15 K (kcal/mol): -1757.063478049
Atomization free energy at 298.15 K (kcal/mol): -1621.6125228541