Molecule SMILES: Cc1cnc(=O)oc1
Rotational constants A, B, C (GHz): 5.72959, 1.59545, 1.25769
Dipole moment mu (Debye): 5.955
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 905.8854
Zero-point vibrational energy (Hartree): 0.095785
Internal energy at 0 K (Hartree): -398.655453
Internal energy at 298.15 K (Hartree): -398.648567
Enthalpy at 298.15 K (Hartree): -398.647622
Free energy at 298.15 K (Hartree): -398.686957
Heat capacity at 298.15 K (cal/mol K): 24.77
Atomization energy at 0 K (kcal/mol): -1385.0435123811
Atomization energy at 298.15 K (kcal/mol): -1392.276808624
Atomization enthalpy at 298.15 K (kcal/mol): -1399.387740612
Atomization free energy at 298.15 K (kcal/mol): -1297.548049984