Molecule SMILES: OCC12CCC1C(=O)O2
Rotational constants A, B, C (GHz): 2.69714, 1.4336, 1.09958
Dipole moment mu (Debye): 3.0567
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1107.653
Zero-point vibrational energy (Hartree): 0.135945
Internal energy at 0 K (Hartree): -458.971929
Internal energy at 298.15 K (Hartree): -458.963829
Enthalpy at 298.15 K (Hartree): -458.962884
Free energy at 298.15 K (Hartree): -459.004998
Heat capacity at 298.15 K (cal/mol K): 30.318
Atomization energy at 0 K (kcal/mol): -1691.3726983841
Atomization energy at 298.15 K (kcal/mol): -1701.3990371861
Atomization enthalpy at 298.15 K (kcal/mol): -1710.881325685
Atomization free energy at 298.15 K (kcal/mol): -1575.7278097561