Molecule SMILES: CC1C=CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.24605, 1.82308, 1.48128
Dipole moment mu (Debye): 3.068
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 971.4517
Zero-point vibrational energy (Hartree): 0.136915
Internal energy at 0 K (Hartree): -380.862108
Internal energy at 298.15 K (Hartree): -380.854337
Enthalpy at 298.15 K (Hartree): -380.853393
Free energy at 298.15 K (Hartree): -380.894152
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1734.935628182
Atomization energy at 298.15 K (kcal/mol): -1745.1690449541
Atomization enthalpy at 298.15 K (kcal/mol): -1754.651960962
Atomization free energy at 298.15 K (kcal/mol): -1618.7994000071