Molecule SMILES: Cc1cnc(nc1)C=O
Rotational constants A, B, C (GHz): 5.34629, 1.03134, 0.86921
Dipole moment mu (Debye): 5.2647
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1273.6132
Zero-point vibrational energy (Hartree): 0.113029
Internal energy at 0 K (Hartree): -416.872905
Internal energy at 298.15 K (Hartree): -416.864835
Enthalpy at 298.15 K (Hartree): -416.863891
Free energy at 298.15 K (Hartree): -416.907345
Heat capacity at 298.15 K (cal/mol K): 28.181
Atomization energy at 0 K (kcal/mol): -1605.377610006
Atomization energy at 298.15 K (kcal/mol): -1613.6456685901
Atomization enthalpy at 298.15 K (kcal/mol): -1621.942592588
Atomization free energy at 298.15 K (kcal/mol): -1503.8598314951