Molecule SMILES: OC1C2OC(=O)C1C=C2
Rotational constants A, B, C (GHz): 2.29907, 2.08971, 1.5853
Dipole moment mu (Debye): 3.5703
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 877.5696
Zero-point vibrational energy (Hartree): 0.114531
Internal energy at 0 K (Hartree): -457.79271
Internal energy at 298.15 K (Hartree): -457.786101
Enthalpy at 298.15 K (Hartree): -457.785157
Free energy at 298.15 K (Hartree): -457.8235
Heat capacity at 298.15 K (cal/mol K): 26.841
Atomization energy at 0 K (kcal/mol): -1579.2537828271
Atomization energy at 298.15 K (kcal/mol): -1588.43863206
Atomization enthalpy at 298.15 K (kcal/mol): -1596.735556058
Atomization free energy at 298.15 K (kcal/mol): -1475.54976296