Molecule SMILES: c1c2n(nn1)C(=O)NC2
Rotational constants A, B, C (GHz): 3.36346, 1.79438, 1.17879
Dipole moment mu (Debye): 6.9102
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 938.5844
Zero-point vibrational energy (Hartree): 0.092699
Internal energy at 0 K (Hartree): -448.957889
Internal energy at 298.15 K (Hartree): -448.951342
Enthalpy at 298.15 K (Hartree): -448.950398
Free energy at 298.15 K (Hartree): -448.989135
Heat capacity at 298.15 K (cal/mol K): 24.265
Atomization energy at 0 K (kcal/mol): -1361.4974921741
Atomization energy at 298.15 K (kcal/mol): -1368.9428864591
Atomization enthalpy at 298.15 K (kcal/mol): -1376.053818447
Atomization free energy at 298.15 K (kcal/mol): -1270.730197851