Molecule SMILES: OC1C2OC1(C=O)C=C2
Rotational constants A, B, C (GHz): 2.69147, 1.75657, 1.33851
Dipole moment mu (Debye): 3.607
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 946.9659
Zero-point vibrational energy (Hartree): 0.111311
Internal energy at 0 K (Hartree): -457.713575
Internal energy at 298.15 K (Hartree): -457.706184
Enthalpy at 298.15 K (Hartree): -457.705239
Free energy at 298.15 K (Hartree): -457.745591
Heat capacity at 298.15 K (cal/mol K): 28.59
Atomization energy at 0 K (kcal/mol): -1529.5958581121
Atomization energy at 298.15 K (kcal/mol): -1538.289995307
Atomization enthalpy at 298.15 K (kcal/mol): -1546.586291796
Atomization free energy at 298.15 K (kcal/mol): -1426.661164279