Molecule SMILES: CC1=CC2NC1C2C#N
Rotational constants A, B, C (GHz): 4.03829, 1.14196, 1.061
Dipole moment mu (Debye): 5.6354
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1165.7499
Zero-point vibrational energy (Hartree): 0.137561
Internal energy at 0 K (Hartree): -380.839627
Internal energy at 298.15 K (Hartree): -380.831922
Enthalpy at 298.15 K (Hartree): -380.830978
Free energy at 298.15 K (Hartree): -380.871791
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1720.828598353
Atomization energy at 298.15 K (kcal/mol): -1731.1034307191
Atomization enthalpy at 298.15 K (kcal/mol): -1740.586346727
Atomization free energy at 298.15 K (kcal/mol): -1604.767671258