Molecule SMILES: CC1=CC2NC2C11CN1
Rotational constants A, B, C (GHz): 2.44522, 1.81894, 1.23084
Dipole moment mu (Debye): 0.9235
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1055.1743
Zero-point vibrational energy (Hartree): 0.160798
Internal energy at 0 K (Hartree): -382.028214
Internal energy at 298.15 K (Hartree): -382.020328
Enthalpy at 298.15 K (Hartree): -382.019384
Free energy at 298.15 K (Hartree): -382.060338
Heat capacity at 298.15 K (cal/mol K): 31.314
Atomization energy at 0 K (kcal/mol): -1838.826018222
Atomization energy at 298.15 K (kcal/mol): -1850.7643769471
Atomization enthalpy at 298.15 K (kcal/mol): -1861.433284965
Atomization free energy at 298.15 K (kcal/mol): -1709.369028995