Molecule SMILES: CCc1c(cn[nH]1)C#N
Rotational constants A, B, C (GHz): 1.85234, 1.79923, 0.9788
Dipole moment mu (Debye): 4.8488
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1180.0771
Zero-point vibrational energy (Hartree): 0.126459
Internal energy at 0 K (Hartree): -396.980555
Internal energy at 298.15 K (Hartree): -396.97215
Enthalpy at 298.15 K (Hartree): -396.971206
Free energy at 298.15 K (Hartree): -397.016436
Heat capacity at 298.15 K (cal/mol K): 29.881
Atomization energy at 0 K (kcal/mol): -1660.658015361
Atomization energy at 298.15 K (kcal/mol): -1669.6044111741
Atomization enthalpy at 298.15 K (kcal/mol): -1678.494331177
Atomization free energy at 298.15 K (kcal/mol): -1553.3069131861