Molecule SMILES: Cc1[nH]cc(n1)CC#N
Rotational constants A, B, C (GHz): 5.91104, 0.88215, 0.77495
Dipole moment mu (Debye): 4.7641
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1411.3363
Zero-point vibrational energy (Hartree): 0.125285
Internal energy at 0 K (Hartree): -396.997751
Internal energy at 298.15 K (Hartree): -396.989095
Enthalpy at 298.15 K (Hartree): -396.988151
Free energy at 298.15 K (Hartree): -397.032344
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1671.448660125
Atomization energy at 298.15 K (kcal/mol): -1680.2375511791
Atomization enthalpy at 298.15 K (kcal/mol): -1689.127471182
Atomization free energy at 298.15 K (kcal/mol): -1563.2893263581