Molecule SMILES: Cc1c(c[nH]n1)CC#N
Rotational constants A, B, C (GHz): 2.9629, 1.22931, 0.97334
Dipole moment mu (Debye): 4.64
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1193.3172
Zero-point vibrational energy (Hartree): 0.125639
Internal energy at 0 K (Hartree): -396.974165
Internal energy at 298.15 K (Hartree): -396.965641
Enthalpy at 298.15 K (Hartree): -396.964697
Free energy at 298.15 K (Hartree): -397.00835
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1656.648232851
Atomization energy at 298.15 K (kcal/mol): -1665.519955093
Atomization enthalpy at 298.15 K (kcal/mol): -1674.409875096
Atomization free energy at 298.15 K (kcal/mol): -1548.232875412