Molecule SMILES: CC1C=CC(C#N)N1C
Rotational constants A, B, C (GHz): 2.58239, 1.31361, 1.06018
Dipole moment mu (Debye): 4.5095
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1204.9264
Zero-point vibrational energy (Hartree): 0.158852
Internal energy at 0 K (Hartree): -382.08246
Internal energy at 298.15 K (Hartree): -382.073406
Enthalpy at 298.15 K (Hartree): -382.072462
Free energy at 298.15 K (Hartree): -382.116312
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1872.8658714361
Atomization energy at 298.15 K (kcal/mol): -1884.0712996491
Atomization enthalpy at 298.15 K (kcal/mol): -1894.740207667
Atomization free energy at 298.15 K (kcal/mol): -1744.4932177611