Molecule SMILES: Cn1cc(cc1N)C#N
Rotational constants A, B, C (GHz): 3.96721, 1.06709, 0.84782
Dipole moment mu (Debye): 6.9358
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1297.8335
Zero-point vibrational energy (Hartree): 0.125925
Internal energy at 0 K (Hartree): -396.982797
Internal energy at 298.15 K (Hartree): -396.974077
Enthalpy at 298.15 K (Hartree): -396.973133
Free energy at 298.15 K (Hartree): -397.016267
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1662.064890539
Atomization energy at 298.15 K (kcal/mol): -1670.8136210171
Atomization enthalpy at 298.15 K (kcal/mol): -1679.70354102
Atomization free energy at 298.15 K (kcal/mol): -1553.2008641651