Molecule SMILES: Cn1cc(cc1C#N)N
Rotational constants A, B, C (GHz): 3.22678, 1.2277, 0.89539
Dipole moment mu (Debye): 5.0776
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1240.5785
Zero-point vibrational energy (Hartree): 0.125674
Internal energy at 0 K (Hartree): -396.97853
Internal energy at 298.15 K (Hartree): -396.969648
Enthalpy at 298.15 K (Hartree): -396.968704
Free energy at 298.15 K (Hartree): -397.012595
Heat capacity at 298.15 K (cal/mol K): 31.91
Atomization energy at 0 K (kcal/mol): -1659.387309636
Atomization energy at 298.15 K (kcal/mol): -1668.034383656
Atomization enthalpy at 298.15 K (kcal/mol): -1676.924303659
Atomization free energy at 298.15 K (kcal/mol): -1550.896651117