Molecule SMILES: Cc1cnccc1C=O
Rotational constants A, B, C (GHz): 2.55403, 1.55742, 0.97331
Dipole moment mu (Debye): 2.1672
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1151.1571
Zero-point vibrational energy (Hartree): 0.125509
Internal energy at 0 K (Hartree): -400.822805
Internal energy at 298.15 K (Hartree): -400.814947
Enthalpy at 298.15 K (Hartree): -400.814003
Free energy at 298.15 K (Hartree): -400.855404
Heat capacity at 298.15 K (cal/mol K): 28.881
Atomization energy at 0 K (kcal/mol): -1722.5435804501
Atomization energy at 298.15 K (kcal/mol): -1731.8338511951
Atomization enthalpy at 298.15 K (kcal/mol): -1740.723771198
Atomization free energy at 298.15 K (kcal/mol): -1613.4931839031