Molecule SMILES: Cn1ccc(n1)OC=O
Rotational constants A, B, C (GHz): 4.56854, 0.95335, 0.80192
Dipole moment mu (Debye): 5.9442
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1356.704
Zero-point vibrational energy (Hartree): 0.112721
Internal energy at 0 K (Hartree): -453.984266
Internal energy at 298.15 K (Hartree): -453.975886
Enthalpy at 298.15 K (Hartree): -453.974942
Free energy at 298.15 K (Hartree): -454.018669
Heat capacity at 298.15 K (cal/mol K): 28.856
Atomization energy at 0 K (kcal/mol): -1538.5817869921
Atomization energy at 298.15 K (kcal/mol): -1546.654690277
Atomization enthalpy at 298.15 K (kcal/mol): -1554.951614275
Atomization free energy at 298.15 K (kcal/mol): -1436.784766976