Molecule SMILES: CC1OC1(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.12712, 1.53978, 1.03262
Dipole moment mu (Debye): 2.1829
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1181.3098
Zero-point vibrational energy (Hartree): 0.1312
Internal energy at 0 K (Hartree): -458.97005
Internal energy at 298.15 K (Hartree): -458.960313
Enthalpy at 298.15 K (Hartree): -458.959369
Free energy at 298.15 K (Hartree): -459.005456
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1690.1936089731
Atomization energy at 298.15 K (kcal/mol): -1699.1927155421
Atomization enthalpy at 298.15 K (kcal/mol): -1708.67563155
Atomization free energy at 298.15 K (kcal/mol): -1576.0152088781