Molecule SMILES: Cc1cc(nc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 2.04287, 1.80753, 0.96506
Dipole moment mu (Debye): 6.4926
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1169.9256
Zero-point vibrational energy (Hartree): 0.126043
Internal energy at 0 K (Hartree): -434.161377
Internal energy at 298.15 K (Hartree): -434.153066
Enthalpy at 298.15 K (Hartree): -434.152121
Free energy at 298.15 K (Hartree): -434.194164
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1637.449594996
Atomization energy at 298.15 K (kcal/mol): -1646.4543491461
Atomization enthalpy at 298.15 K (kcal/mol): -1655.3436416401
Atomization free energy at 298.15 K (kcal/mol): -1527.9009563031