Molecule SMILES: c1cnn(c1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.74053, 1.34764, 0.99071
Dipole moment mu (Debye): 4.9452
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0983
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1076.6789
Zero-point vibrational energy (Hartree): 0.079081
Internal energy at 0 K (Hartree): -431.706376
Internal energy at 298.15 K (Hartree): -431.699257
Enthalpy at 298.15 K (Hartree): -431.698313
Free energy at 298.15 K (Hartree): -431.738562
Heat capacity at 298.15 K (cal/mol K): 25.322
Atomization energy at 0 K (kcal/mol): -1352.617612315
Atomization energy at 298.15 K (kcal/mol): -1358.816146217
Atomization enthalpy at 298.15 K (kcal/mol): -1365.3340822
Atomization free energy at 298.15 K (kcal/mol): -1269.4337642571