Molecule SMILES: OC12CC1OC(C2)C=O
Rotational constants A, B, C (GHz): 2.85672, 1.39019, 1.25662
Dipole moment mu (Debye): 4.1396
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1052.4029
Zero-point vibrational energy (Hartree): 0.134408
Internal energy at 0 K (Hartree): -458.944654
Internal energy at 298.15 K (Hartree): -458.936483
Enthalpy at 298.15 K (Hartree): -458.935539
Free energy at 298.15 K (Hartree): -458.977669
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1674.2573904091
Atomization energy at 298.15 K (kcal/mol): -1684.2391760721
Atomization enthalpy at 298.15 K (kcal/mol): -1693.7220920801
Atomization free energy at 298.15 K (kcal/mol): -1558.578616295