Molecule SMILES: Cn1cc(nc1)C=O
Rotational constants A, B, C (GHz): 7.2118, 1.27083, 1.08787
Dipole moment mu (Debye): 7.3756
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1032.0622
Zero-point vibrational energy (Hartree): 0.108105
Internal energy at 0 K (Hartree): -378.76879
Internal energy at 298.15 K (Hartree): -378.761421
Enthalpy at 298.15 K (Hartree): -378.760477
Free energy at 298.15 K (Hartree): -378.801227
Heat capacity at 298.15 K (cal/mol K): 25.487
Atomization energy at 0 K (kcal/mol): -1443.892561419
Atomization energy at 298.15 K (kcal/mol): -1451.711323559
Atomization enthalpy at 298.15 K (kcal/mol): -1459.415879061
Atomization free energy at 298.15 K (kcal/mol): -1350.245000786