Molecule SMILES: OC12CCC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.71577, 1.60867, 1.26919
Dipole moment mu (Debye): 4.6885
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1010.2126
Zero-point vibrational energy (Hartree): 0.13639
Internal energy at 0 K (Hartree): -458.992658
Internal energy at 298.15 K (Hartree): -458.984812
Enthalpy at 298.15 K (Hartree): -458.983868
Free energy at 298.15 K (Hartree): -459.025254
Heat capacity at 298.15 K (cal/mol K): 29.888
Atomization energy at 0 K (kcal/mol): -1704.3803324451
Atomization energy at 298.15 K (kcal/mol): -1714.5660585331
Atomization enthalpy at 298.15 K (kcal/mol): -1724.048974541
Atomization free energy at 298.15 K (kcal/mol): -1588.4386320601