Molecule SMILES: CC(=N)Nc1cc[nH]n1
Rotational constants A, B, C (GHz): 4.84608, 0.98518, 0.82293
Dipole moment mu (Debye): 1.2045
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1359.3305
Zero-point vibrational energy (Hartree): 0.138182
Internal energy at 0 K (Hartree): -414.222259
Internal energy at 298.15 K (Hartree): -414.213688
Enthalpy at 298.15 K (Hartree): -414.212744
Free energy at 298.15 K (Hartree): -414.256227
Heat capacity at 298.15 K (cal/mol K): 31.439
Atomization energy at 0 K (kcal/mol): -1663.382659439
Atomization energy at 298.15 K (kcal/mol): -1673.112813993
Atomization enthalpy at 298.15 K (kcal/mol): -1682.595730001
Atomization free energy at 298.15 K (kcal/mol): -1547.837544742