Molecule SMILES: O=CCC1C2OC1C2=O
Rotational constants A, B, C (GHz): 4.92044, 0.84878, 0.81274
Dipole moment mu (Debye): 0.6493
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1357.9466
Zero-point vibrational energy (Hartree): 0.109979
Internal energy at 0 K (Hartree): -457.701741
Internal energy at 298.15 K (Hartree): -457.693691
Enthalpy at 298.15 K (Hartree): -457.692747
Free energy at 298.15 K (Hartree): -457.73555
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1522.1699166061
Atomization energy at 298.15 K (kcal/mol): -1530.4505253701
Atomization enthalpy at 298.15 K (kcal/mol): -1538.7474493681
Atomization free energy at 298.15 K (kcal/mol): -1420.3603464101