Molecule SMILES: OC12C=CCC1OC2=O
Rotational constants A, B, C (GHz): 2.63282, 1.71297, 1.40687
Dipole moment mu (Debye): 3.1275
Isotropic polarizability alpha (Bohr^3): 66.0
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 945.2244
Zero-point vibrational energy (Hartree): 0.112931
Internal energy at 0 K (Hartree): -457.794797
Internal energy at 298.15 K (Hartree): -457.787386
Enthalpy at 298.15 K (Hartree): -457.786442
Free energy at 298.15 K (Hartree): -457.826627
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1580.5633941101
Atomization energy at 298.15 K (kcal/mol): -1589.2449811251
Atomization enthalpy at 298.15 K (kcal/mol): -1597.5419051231
Atomization free energy at 298.15 K (kcal/mol): -1477.511983603