Molecule SMILES: Cc1c(n[nH]n1)C#N
Rotational constants A, B, C (GHz): 3.56784, 1.99127, 1.2882
Dipole moment mu (Debye): 4.0314
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 863.0251
Zero-point vibrational energy (Hartree): 0.085889
Internal energy at 0 K (Hartree): -373.728697
Internal energy at 298.15 K (Hartree): -373.721739
Enthalpy at 298.15 K (Hartree): -373.720795
Free energy at 298.15 K (Hartree): -373.76065
Heat capacity at 298.15 K (cal/mol K): 24.06
Atomization energy at 0 K (kcal/mol): -1258.201353157
Atomization energy at 298.15 K (kcal/mol): -1264.500288499
Atomization enthalpy at 298.15 K (kcal/mol): -1271.018851991
Atomization free energy at 298.15 K (kcal/mol): -1177.260849774