Molecule SMILES: CC1=CC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.19327, 1.27731, 1.04955
Dipole moment mu (Debye): 5.4939
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1160.3949
Zero-point vibrational energy (Hartree): 0.137116
Internal energy at 0 K (Hartree): -380.869552
Internal energy at 298.15 K (Hartree): -380.861552
Enthalpy at 298.15 K (Hartree): -380.860608
Free energy at 298.15 K (Hartree): -380.902165
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1739.606805178
Atomization energy at 298.15 K (kcal/mol): -1749.6965223891
Atomization enthalpy at 298.15 K (kcal/mol): -1759.179438397
Atomization free energy at 298.15 K (kcal/mol): -1623.8276296241