Molecule SMILES: Cc1nc(=O)cc(o1)N
Rotational constants A, B, C (GHz): 2.0279, 1.87173, 0.97991
Dipole moment mu (Debye): 6.8652
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1141.4183
Zero-point vibrational energy (Hartree): 0.11274
Internal energy at 0 K (Hartree): -454.01218
Internal energy at 298.15 K (Hartree): -454.003942
Enthalpy at 298.15 K (Hartree): -454.002998
Free energy at 298.15 K (Hartree): -454.045035
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1556.0980732181
Atomization energy at 298.15 K (kcal/mol): -1564.260082781
Atomization enthalpy at 298.15 K (kcal/mol): -1572.557006779
Atomization free energy at 298.15 K (kcal/mol): -1453.32966927