Molecule SMILES: CC1C=C(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.45085, 1.2051, 0.99168
Dipole moment mu (Debye): 5.0687
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1193.6822
Zero-point vibrational energy (Hartree): 0.13759
Internal energy at 0 K (Hartree): -380.873416
Internal energy at 298.15 K (Hartree): -380.865566
Enthalpy at 298.15 K (Hartree): -380.864622
Free energy at 298.15 K (Hartree): -380.905799
Heat capacity at 298.15 K (cal/mol K): 30.031
Atomization energy at 0 K (kcal/mol): -1742.0314999541
Atomization energy at 298.15 K (kcal/mol): -1752.2153435151
Atomization enthalpy at 298.15 K (kcal/mol): -1761.698259523
Atomization free energy at 298.15 K (kcal/mol): -1626.1079973301