Molecule SMILES: c1cnn(c1)C(=O)N
Rotational constants A, B, C (GHz): 5.13792, 1.76957, 1.31624
Dipole moment mu (Debye): 1.7786
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 854.7929
Zero-point vibrational energy (Hartree): 0.09793
Internal energy at 0 K (Hartree): -394.845381
Internal energy at 298.15 K (Hartree): -394.838574
Enthalpy at 298.15 K (Hartree): -394.83763
Free energy at 298.15 K (Hartree): -394.876643
Heat capacity at 298.15 K (cal/mol K): 24.847
Atomization energy at 0 K (kcal/mol): -1343.349931894
Atomization energy at 298.15 K (kcal/mol): -1350.632173839
Atomization enthalpy at 298.15 K (kcal/mol): -1357.743733336
Atomization free energy at 298.15 K (kcal/mol): -1255.342422153