Molecule SMILES: CC1=CC2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.47235, 1.77238, 1.22765
Dipole moment mu (Debye): 3.9356
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1030.542
Zero-point vibrational energy (Hartree): 0.136991
Internal energy at 0 K (Hartree): -380.836069
Internal energy at 298.15 K (Hartree): -380.828313
Enthalpy at 298.15 K (Hartree): -380.827369
Free energy at 298.15 K (Hartree): -380.86819
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1718.5959213311
Atomization energy at 298.15 K (kcal/mol): -1728.8387507381
Atomization enthalpy at 298.15 K (kcal/mol): -1738.321666746
Atomization free energy at 298.15 K (kcal/mol): -1602.5080113491