Molecule SMILES: CCc1c[nH]nc1C#N
Rotational constants A, B, C (GHz): 1.97279, 1.75344, 0.99322
Dipole moment mu (Debye): 6.2308
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1165.7132
Zero-point vibrational energy (Hartree): 0.126377
Internal energy at 0 K (Hartree): -396.974364
Internal energy at 298.15 K (Hartree): -396.966077
Enthalpy at 298.15 K (Hartree): -396.965133
Free energy at 298.15 K (Hartree): -397.008001
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1656.773107142
Atomization energy at 298.15 K (kcal/mol): -1665.793549017
Atomization enthalpy at 298.15 K (kcal/mol): -1674.68346902
Atomization free energy at 298.15 K (kcal/mol): -1548.013874771