Molecule SMILES: O=COC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.31087, 1.20358, 0.97069
Dipole moment mu (Debye): 4.1511
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1137.7466
Zero-point vibrational energy (Hartree): 0.087198
Internal energy at 0 K (Hartree): -493.699088
Internal energy at 298.15 K (Hartree): -493.691378
Enthalpy at 298.15 K (Hartree): -493.690434
Free energy at 298.15 K (Hartree): -493.732453
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1384.1719023801
Atomization energy at 298.15 K (kcal/mol): -1390.888131207
Atomization enthalpy at 298.15 K (kcal/mol): -1397.999063195
Atomization free energy at 298.15 K (kcal/mol): -1295.1986562881