Molecule SMILES: c1cc(oc1)OCC=O
Rotational constants A, B, C (GHz): 6.93518, 0.76137, 0.69621
Dipole moment mu (Debye): 2.1436
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1519.4596
Zero-point vibrational energy (Hartree): 0.110738
Internal energy at 0 K (Hartree): -457.779921
Internal energy at 298.15 K (Hartree): -457.77144
Enthalpy at 298.15 K (Hartree): -457.770495
Free energy at 298.15 K (Hartree): -457.816086
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1571.2285702261
Atomization energy at 298.15 K (kcal/mol): -1579.238722611
Atomization enthalpy at 298.15 K (kcal/mol): -1587.5350191
Atomization free energy at 298.15 K (kcal/mol): -1470.897411234