Molecule SMILES: Cc1cnc(cn1)C=O
Rotational constants A, B, C (GHz): 5.23906, 1.03872, 0.87151
Dipole moment mu (Debye): 3.4167
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0823
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1267.7269
Zero-point vibrational energy (Hartree): 0.113074
Internal energy at 0 K (Hartree): -416.874385
Internal energy at 298.15 K (Hartree): -416.86646
Enthalpy at 298.15 K (Hartree): -416.865516
Free energy at 298.15 K (Hartree): -416.907596
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1606.3063233261
Atomization energy at 298.15 K (kcal/mol): -1614.6653707151
Atomization enthalpy at 298.15 K (kcal/mol): -1622.962294713
Atomization free energy at 298.15 K (kcal/mol): -1504.017336254