Molecule SMILES: c1coc(c1CO)C=O
Rotational constants A, B, C (GHz): 2.67751, 1.2703, 0.87772
Dipole moment mu (Debye): 4.4031
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1238.7443
Zero-point vibrational energy (Hartree): 0.112089
Internal energy at 0 K (Hartree): -457.79259
Internal energy at 298.15 K (Hartree): -457.784282
Enthalpy at 298.15 K (Hartree): -457.783338
Free energy at 298.15 K (Hartree): -457.826429
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1579.1784817471
Atomization energy at 298.15 K (kcal/mol): -1587.2971931891
Atomization enthalpy at 298.15 K (kcal/mol): -1595.5941171871
Atomization free energy at 298.15 K (kcal/mol): -1477.387736821