Molecule SMILES: Cc1c(cnn1C)C#N
Rotational constants A, B, C (GHz): 3.3309, 1.29527, 0.94366
Dipole moment mu (Debye): 5.3649
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1190.8781
Zero-point vibrational energy (Hartree): 0.125262
Internal energy at 0 K (Hartree): -396.981744
Internal energy at 298.15 K (Hartree): -396.972967
Enthalpy at 298.15 K (Hartree): -396.972023
Free energy at 298.15 K (Hartree): -397.015878
Heat capacity at 298.15 K (cal/mol K): 30.609
Atomization energy at 0 K (kcal/mol): -1661.404123562
Atomization energy at 298.15 K (kcal/mol): -1670.117086027
Atomization enthalpy at 298.15 K (kcal/mol): -1679.00700603
Atomization free energy at 298.15 K (kcal/mol): -1552.956763164