Molecule SMILES: CC1C=CC2(NC12)C#N
Rotational constants A, B, C (GHz): 4.08647, 1.19203, 1.0449
Dipole moment mu (Debye): 3.6721
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1154.8932
Zero-point vibrational energy (Hartree): 0.137228
Internal energy at 0 K (Hartree): -380.868839
Internal energy at 298.15 K (Hartree): -380.860968
Enthalpy at 298.15 K (Hartree): -380.860024
Free energy at 298.15 K (Hartree): -380.901064
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1739.159391261
Atomization energy at 298.15 K (kcal/mol): -1749.3300571331
Atomization enthalpy at 298.15 K (kcal/mol): -1758.812973141
Atomization free energy at 298.15 K (kcal/mol): -1623.1367422151