Molecule SMILES: Cc1cnc(o1)C(=O)N
Rotational constants A, B, C (GHz): 4.17654, 1.12433, 0.89077
Dipole moment mu (Debye): 2.9759
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1249.3003
Zero-point vibrational energy (Hartree): 0.11285
Internal energy at 0 K (Hartree): -454.022724
Internal energy at 298.15 K (Hartree): -454.014164
Enthalpy at 298.15 K (Hartree): -454.01322
Free energy at 298.15 K (Hartree): -454.056434
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1562.714528114
Atomization energy at 298.15 K (kcal/mol): -1570.674479779
Atomization enthalpy at 298.15 K (kcal/mol): -1578.971403777
Atomization free energy at 298.15 K (kcal/mol): -1460.482644361