Molecule SMILES: OC12CCC1OC2C=O
Rotational constants A, B, C (GHz): 2.38626, 1.57057, 1.40483
Dipole moment mu (Debye): 3.823
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1004.8339
Zero-point vibrational energy (Hartree): 0.134007
Internal energy at 0 K (Hartree): -458.927837
Internal energy at 298.15 K (Hartree): -458.919522
Enthalpy at 298.15 K (Hartree): -458.918578
Free energy at 298.15 K (Hartree): -458.961139
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1663.7045715561
Atomization energy at 298.15 K (kcal/mol): -1673.595995923
Atomization enthalpy at 298.15 K (kcal/mol): -1683.078911931
Atomization free energy at 298.15 K (kcal/mol): -1548.2058925251