Molecule SMILES: Cc1cc(co1)OC=O
Rotational constants A, B, C (GHz): 6.42169, 0.81144, 0.74393
Dipole moment mu (Debye): 3.8626
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1461.5824
Zero-point vibrational energy (Hartree): 0.111327
Internal energy at 0 K (Hartree): -457.811766
Internal energy at 298.15 K (Hartree): -457.803403
Enthalpy at 298.15 K (Hartree): -457.802459
Free energy at 298.15 K (Hartree): -457.845606
Heat capacity at 298.15 K (cal/mol K): 29.472
Atomization energy at 0 K (kcal/mol): -1591.2115943311
Atomization energy at 298.15 K (kcal/mol): -1599.295792778
Atomization enthalpy at 298.15 K (kcal/mol): -1607.5927167761
Atomization free energy at 298.15 K (kcal/mol): -1489.421476914