Molecule SMILES: CCc1cnc([nH]1)C#N
Rotational constants A, B, C (GHz): 4.11047, 0.95817, 0.81617
Dipole moment mu (Debye): 6.2161
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1379.5907
Zero-point vibrational energy (Hartree): 0.126099
Internal energy at 0 K (Hartree): -396.99175
Internal energy at 298.15 K (Hartree): -396.983395
Enthalpy at 298.15 K (Hartree): -396.98245
Free energy at 298.15 K (Hartree): -397.025594
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1667.6829786161
Atomization energy at 298.15 K (kcal/mol): -1676.660749879
Atomization enthalpy at 298.15 K (kcal/mol): -1685.550042373
Atomization free energy at 298.15 K (kcal/mol): -1559.0536406081