Molecule SMILES: Cc1cnc(o1)C=O
Rotational constants A, B, C (GHz): 6.70868, 1.32937, 1.11724
Dipole moment mu (Debye): 5.1554
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1000.9304
Zero-point vibrational energy (Hartree): 0.095245
Internal energy at 0 K (Hartree): -398.646232
Internal energy at 298.15 K (Hartree): -398.639115
Enthalpy at 298.15 K (Hartree): -398.638171
Free energy at 298.15 K (Hartree): -398.677881
Heat capacity at 298.15 K (cal/mol K): 24.834
Atomization energy at 0 K (kcal/mol): -1379.257251892
Atomization energy at 298.15 K (kcal/mol): -1386.345593556
Atomization enthalpy at 298.15 K (kcal/mol): -1393.457153053
Atomization free energy at 298.15 K (kcal/mol): -1291.8527783