Molecule SMILES: c1cnc(nc1)OC=O
Rotational constants A, B, C (GHz): 5.4847, 1.03869, 0.87747
Dipole moment mu (Debye): 5.4829
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1213.5377
Zero-point vibrational energy (Hartree): 0.090726
Internal energy at 0 K (Hartree): -452.821148
Internal energy at 298.15 K (Hartree): -452.814015
Enthalpy at 298.15 K (Hartree): -452.813071
Free energy at 298.15 K (Hartree): -452.853668
Heat capacity at 298.15 K (cal/mol K): 25.21
Atomization energy at 0 K (kcal/mol): -1436.566393844
Atomization energy at 298.15 K (kcal/mol): -1443.6446953641
Atomization enthalpy at 298.15 K (kcal/mol): -1450.755627352
Atomization free energy at 298.15 K (kcal/mol): -1346.958736153