Molecule SMILES: Cc1cc(no1)C=O
Rotational constants A, B, C (GHz): 7.60542, 1.24863, 1.07975
Dipole moment mu (Debye): 5.4638
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1029.0066
Zero-point vibrational energy (Hartree): 0.094545
Internal energy at 0 K (Hartree): -398.606927
Internal energy at 298.15 K (Hartree): -398.599614
Enthalpy at 298.15 K (Hartree): -398.59867
Free energy at 298.15 K (Hartree): -398.639041
Heat capacity at 298.15 K (cal/mol K): 25.225
Atomization energy at 0 K (kcal/mol): -1354.5930106471
Atomization energy at 298.15 K (kcal/mol): -1361.558360547
Atomization enthalpy at 298.15 K (kcal/mol): -1368.6699200441
Atomization free energy at 298.15 K (kcal/mol): -1267.4803287401