Molecule SMILES: CC(C=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.28338, 1.17778, 1.02491
Dipole moment mu (Debye): 3.3837
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1244.5293
Zero-point vibrational energy (Hartree): 0.132482
Internal energy at 0 K (Hartree): -458.959183
Internal energy at 298.15 K (Hartree): -458.949622
Enthalpy at 298.15 K (Hartree): -458.948678
Free energy at 298.15 K (Hartree): -458.995038
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -1683.3744686701
Atomization energy at 298.15 K (kcal/mol): -1692.484016823
Atomization enthalpy at 298.15 K (kcal/mol): -1701.966932831
Atomization free energy at 298.15 K (kcal/mol): -1569.4778201161