Molecule SMILES: OC12COC1CC2=O
Rotational constants A, B, C (GHz): 3.20903, 2.2428, 1.62953
Dipole moment mu (Debye): 0.8231
Isotropic polarizability alpha (Bohr^3): 57.92
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 782.7643
Zero-point vibrational energy (Hartree): 0.1059
Internal energy at 0 K (Hartree): -419.650096
Internal energy at 298.15 K (Hartree): -419.643044
Enthalpy at 298.15 K (Hartree): -419.6421
Free energy at 298.15 K (Hartree): -419.681432
Heat capacity at 298.15 K (cal/mol K): 26.217
Atomization energy at 0 K (kcal/mol): -1393.6102652491
Atomization energy at 298.15 K (kcal/mol): -1401.627947742
Atomization enthalpy at 298.15 K (kcal/mol): -1409.332503244
Atomization free energy at 298.15 K (kcal/mol): -1299.375983701