Molecule SMILES: Cn1cc(c(c1)N)C#N
Rotational constants A, B, C (GHz): 3.08926, 1.24352, 0.89251
Dipole moment mu (Debye): 6.2511
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1250.8528
Zero-point vibrational energy (Hartree): 0.125766
Internal energy at 0 K (Hartree): -396.981752
Internal energy at 298.15 K (Hartree): -396.972898
Enthalpy at 298.15 K (Hartree): -396.971954
Free energy at 298.15 K (Hartree): -397.015782
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1661.409143634
Atomization energy at 298.15 K (kcal/mol): -1670.073787906
Atomization enthalpy at 298.15 K (kcal/mol): -1678.963707909
Atomization free energy at 298.15 K (kcal/mol): -1552.8965223