Molecule SMILES: COc1cc(on1)C=O
Rotational constants A, B, C (GHz): 6.98183, 0.87667, 0.78272
Dipole moment mu (Debye): 4.104
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1370.9904
Zero-point vibrational energy (Hartree): 0.099946
Internal energy at 0 K (Hartree): -473.814704
Internal energy at 298.15 K (Hartree): -473.806639
Enthalpy at 298.15 K (Hartree): -473.805695
Free energy at 298.15 K (Hartree): -473.847864
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1444.4510444291
Atomization energy at 298.15 K (kcal/mol): -1451.833060305
Atomization enthalpy at 298.15 K (kcal/mol): -1459.5369882981
Atomization free energy at 298.15 K (kcal/mol): -1348.611594859