Molecule SMILES: c1cc(oc1CO)C=O
Rotational constants A, B, C (GHz): 4.55617, 0.92857, 0.78149
Dipole moment mu (Debye): 3.4363
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1374.1521
Zero-point vibrational energy (Hartree): 0.112187
Internal energy at 0 K (Hartree): -457.798474
Internal energy at 298.15 K (Hartree): -457.790254
Enthalpy at 298.15 K (Hartree): -457.78931
Free energy at 298.15 K (Hartree): -457.832078
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1582.8707447031
Atomization energy at 298.15 K (kcal/mol): -1591.044676937
Atomization enthalpy at 298.15 K (kcal/mol): -1599.341600935
Atomization free energy at 298.15 K (kcal/mol): -1480.9325351621