Molecule SMILES: c1cc(c(=O)oc1)CO
Rotational constants A, B, C (GHz): 2.73728, 1.47171, 0.9628
Dipole moment mu (Debye): 3.0799
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1142.2001
Zero-point vibrational energy (Hartree): 0.112963
Internal energy at 0 K (Hartree): -457.817172
Internal energy at 298.15 K (Hartree): -457.809237
Enthalpy at 298.15 K (Hartree): -457.808293
Free energy at 298.15 K (Hartree): -457.850017
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1594.6039079851
Atomization energy at 298.15 K (kcal/mol): -1602.9566802841
Atomization enthalpy at 298.15 K (kcal/mol): -1611.253604282
Atomization free energy at 298.15 K (kcal/mol): -1492.1894191131