Molecule SMILES: Cc1ccnoc1=O
Rotational constants A, B, C (GHz): 3.42573, 2.30692, 1.39027
Dipole moment mu (Debye): 4.9975
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 827.4227
Zero-point vibrational energy (Hartree): 0.095415
Internal energy at 0 K (Hartree): -398.61434
Internal energy at 298.15 K (Hartree): -398.607544
Enthalpy at 298.15 K (Hartree): -398.606599
Free energy at 298.15 K (Hartree): -398.645405
Heat capacity at 298.15 K (cal/mol K): 24.862
Atomization energy at 0 K (kcal/mol): -1359.2447348641
Atomization energy at 298.15 K (kcal/mol): -1366.5345069171
Atomization enthalpy at 298.15 K (kcal/mol): -1373.645438905
Atomization free energy at 298.15 K (kcal/mol): -1271.473796016