Molecule SMILES: OC12C3OC(C13)C2=O
Rotational constants A, B, C (GHz): 3.06774, 2.75921, 1.7687
Dipole moment mu (Debye): 3.2262
Isotropic polarizability alpha (Bohr^3): 53.61
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 707.6768
Zero-point vibrational energy (Hartree): 0.082515
Internal energy at 0 K (Hartree): -418.403787
Internal energy at 298.15 K (Hartree): -418.397487
Enthalpy at 298.15 K (Hartree): -418.396543
Free energy at 298.15 K (Hartree): -418.434046
Heat capacity at 298.15 K (cal/mol K): 24.03
Atomization energy at 0 K (kcal/mol): -1239.3917708821
Atomization energy at 298.15 K (kcal/mol): -1246.104234655
Atomization enthalpy at 298.15 K (kcal/mol): -1252.622798147
Atomization free energy at 298.15 K (kcal/mol): -1157.852623913