Molecule SMILES: c1cc(oc(=O)c1)CO
Rotational constants A, B, C (GHz): 3.56793, 1.15806, 0.8832
Dipole moment mu (Debye): 3.8584
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1232.0299
Zero-point vibrational energy (Hartree): 0.112962
Internal energy at 0 K (Hartree): -457.819382
Internal energy at 298.15 K (Hartree): -457.811537
Enthalpy at 298.15 K (Hartree): -457.810592
Free energy at 298.15 K (Hartree): -457.852126
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1595.9907028751
Atomization energy at 298.15 K (kcal/mol): -1604.3999509841
Atomization enthalpy at 298.15 K (kcal/mol): -1612.696247473
Atomization free energy at 298.15 K (kcal/mol): -1493.5128355941