Molecule SMILES: OC12CCC1OC2=O
Rotational constants A, B, C (GHz): 3.08344, 2.29757, 1.70469
Dipole moment mu (Debye): 3.0345
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 776.2451
Zero-point vibrational energy (Hartree): 0.10706
Internal energy at 0 K (Hartree): -419.682613
Internal energy at 298.15 K (Hartree): -419.675739
Enthalpy at 298.15 K (Hartree): -419.674795
Free energy at 298.15 K (Hartree): -419.713652
Heat capacity at 298.15 K (cal/mol K): 25.73
Atomization energy at 0 K (kcal/mol): -1414.0149754021
Atomization energy at 298.15 K (kcal/mol): -1422.144354497
Atomization enthalpy at 298.15 K (kcal/mol): -1429.848909999
Atomization free energy at 298.15 K (kcal/mol): -1319.5943236811