Molecule SMILES: c1cnc([nH]1)OC=O
Rotational constants A, B, C (GHz): 8.05652, 1.25277, 1.08801
Dipole moment mu (Debye): 4.1565
Isotropic polarizability alpha (Bohr^3): 58.08
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 988.9973
Zero-point vibrational energy (Hartree): 0.084993
Internal energy at 0 K (Hartree): -414.71371
Internal energy at 298.15 K (Hartree): -414.706937
Enthalpy at 298.15 K (Hartree): -414.705993
Free energy at 298.15 K (Hartree): -414.745694
Heat capacity at 298.15 K (cal/mol K): 23.621
Atomization energy at 0 K (kcal/mol): -1272.99613285
Atomization energy at 298.15 K (kcal/mol): -1279.411157357
Atomization enthalpy at 298.15 K (kcal/mol): -1285.929720849
Atomization free energy at 298.15 K (kcal/mol): -1192.17924874