Molecule SMILES: CC1C=CC2NC12C#N
Rotational constants A, B, C (GHz): 2.54709, 1.59548, 1.22593
Dipole moment mu (Debye): 3.1866
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1051.2205
Zero-point vibrational energy (Hartree): 0.137247
Internal energy at 0 K (Hartree): -380.869654
Internal energy at 298.15 K (Hartree): -380.861789
Enthalpy at 298.15 K (Hartree): -380.860845
Free energy at 298.15 K (Hartree): -380.901871
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1739.6708110961
Atomization energy at 298.15 K (kcal/mol): -1749.8452420221
Atomization enthalpy at 298.15 K (kcal/mol): -1759.32815803
Atomization free energy at 298.15 K (kcal/mol): -1623.6431419781