Molecule SMILES: Cn1ccc(c1)OC=O
Rotational constants A, B, C (GHz): 5.93604, 0.82702, 0.75287
Dipole moment mu (Debye): 5.8614
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1461.2978
Zero-point vibrational energy (Hartree): 0.123938
Internal energy at 0 K (Hartree): -437.934009
Internal energy at 298.15 K (Hartree): -437.925352
Enthalpy at 298.15 K (Hartree): -437.924408
Free energy at 298.15 K (Hartree): -437.968658
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1655.649238523
Atomization energy at 298.15 K (kcal/mol): -1664.437502068
Atomization enthalpy at 298.15 K (kcal/mol): -1673.3274220711
Atomization free energy at 298.15 K (kcal/mol): -1547.629211754