Molecule SMILES: Cc1ncc(n1C)C=O
Rotational constants A, B, C (GHz): 3.38416, 1.24607, 0.92127
Dipole moment mu (Debye): 5.3947
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1230.1385
Zero-point vibrational energy (Hartree): 0.136015
Internal energy at 0 K (Hartree): -418.067891
Internal energy at 298.15 K (Hartree): -418.058987
Enthalpy at 298.15 K (Hartree): -418.058042
Free energy at 298.15 K (Hartree): -418.101762
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1727.390459966
Atomization energy at 298.15 K (kcal/mol): -1736.912281532
Atomization enthalpy at 298.15 K (kcal/mol): -1746.394570031
Atomization free energy at 298.15 K (kcal/mol): -1612.144667062