Molecule SMILES: Cc1c(c(c[nH]1)C#N)N
Rotational constants A, B, C (GHz): 3.30984, 1.26843, 0.92389
Dipole moment mu (Debye): 5.965
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1209.378
Zero-point vibrational energy (Hartree): 0.125753
Internal energy at 0 K (Hartree): -396.990511
Internal energy at 298.15 K (Hartree): -396.981594
Enthalpy at 298.15 K (Hartree): -396.980649
Free energy at 298.15 K (Hartree): -397.024068
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1666.9054949651
Atomization energy at 298.15 K (kcal/mol): -1675.53060617
Atomization enthalpy at 298.15 K (kcal/mol): -1684.419898664
Atomization free energy at 298.15 K (kcal/mol): -1558.096061874