Molecule SMILES: Cc1c(n(cn1)C)C#N
Rotational constants A, B, C (GHz): 2.07414, 1.8946, 1.00255
Dipole moment mu (Debye): 3.5282
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1139.9659
Zero-point vibrational energy (Hartree): 0.125275
Internal energy at 0 K (Hartree): -396.996369
Internal energy at 298.15 K (Hartree): -396.98754
Enthalpy at 298.15 K (Hartree): -396.986596
Free energy at 298.15 K (Hartree): -397.030496
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1670.581442687
Atomization energy at 298.15 K (kcal/mol): -1679.2617746841
Atomization enthalpy at 298.15 K (kcal/mol): -1688.151694687
Atomization free energy at 298.15 K (kcal/mol): -1562.129689726