Molecule SMILES: CC1(C=CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.83491, 1.43503, 1.34054
Dipole moment mu (Debye): 3.5462
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1028.4216
Zero-point vibrational energy (Hartree): 0.137133
Internal energy at 0 K (Hartree): -380.865002
Internal energy at 298.15 K (Hartree): -380.857161
Enthalpy at 298.15 K (Hartree): -380.856217
Free energy at 298.15 K (Hartree): -380.897081
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1736.751639228
Atomization energy at 298.15 K (kcal/mol): -1746.9411303701
Atomization enthalpy at 298.15 K (kcal/mol): -1756.424046378
Atomization free energy at 298.15 K (kcal/mol): -1620.6373738681