Molecule SMILES: Cc1cccc(n1)C=O
Rotational constants A, B, C (GHz): 3.50655, 1.19866, 0.89825
Dipole moment mu (Debye): 3.716
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1245.8226
Zero-point vibrational energy (Hartree): 0.125002
Internal energy at 0 K (Hartree): -400.831511
Internal energy at 298.15 K (Hartree): -400.823462
Enthalpy at 298.15 K (Hartree): -400.822518
Free energy at 298.15 K (Hartree): -400.865118
Heat capacity at 298.15 K (cal/mol K): 29.083
Atomization energy at 0 K (kcal/mol): -1728.006673804
Atomization energy at 298.15 K (kcal/mol): -1737.1770903301
Atomization enthalpy at 298.15 K (kcal/mol): -1746.067010333
Atomization free energy at 298.15 K (kcal/mol): -1619.588806329