Molecule SMILES: CC1=CC2(CC1N2)C#N
Rotational constants A, B, C (GHz): 4.01032, 1.18996, 1.06899
Dipole moment mu (Debye): 4.7037
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1150.2856
Zero-point vibrational energy (Hartree): 0.137022
Internal energy at 0 K (Hartree): -380.835643
Internal energy at 298.15 K (Hartree): -380.827896
Enthalpy at 298.15 K (Hartree): -380.826952
Free energy at 298.15 K (Hartree): -380.867753
Heat capacity at 298.15 K (cal/mol K): 30.054
Atomization energy at 0 K (kcal/mol): -1718.3286024971
Atomization energy at 298.15 K (kcal/mol): -1728.5770794851
Atomization enthalpy at 298.15 K (kcal/mol): -1738.059995493
Atomization free energy at 298.15 K (kcal/mol): -1602.2337899161