Molecule SMILES: c1cnc(nc1)C=O
Rotational constants A, B, C (GHz): 5.60997, 1.65911, 1.28043
Dipole moment mu (Debye): 4.6347
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 865.363
Zero-point vibrational energy (Hartree): 0.085784
Internal energy at 0 K (Hartree): -377.577014
Internal energy at 298.15 K (Hartree): -377.570853
Enthalpy at 298.15 K (Hartree): -377.569909
Free energy at 298.15 K (Hartree): -377.607664
Heat capacity at 298.15 K (cal/mol K): 22.088
Atomization energy at 0 K (kcal/mol): -1323.894015349
Atomization energy at 298.15 K (kcal/mol): -1330.6937028731
Atomization enthalpy at 298.15 K (kcal/mol): -1337.212266365
Atomization free energy at 298.15 K (kcal/mol): -1242.496057905