Molecule SMILES: CC(O)C12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.169, 1.45882, 1.23053
Dipole moment mu (Debye): 2.0903
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1066.5224
Zero-point vibrational energy (Hartree): 0.158772
Internal energy at 0 K (Hartree): -422.97895
Internal energy at 298.15 K (Hartree): -422.970848
Enthalpy at 298.15 K (Hartree): -422.969904
Free energy at 298.15 K (Hartree): -423.011356
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1832.1116719221
Atomization energy at 298.15 K (kcal/mol): -1843.9144887031
Atomization enthalpy at 298.15 K (kcal/mol): -1854.583396721
Atomization free energy at 298.15 K (kcal/mol): -1702.9358067271