Molecule SMILES: CC(C=O)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.24996, 1.38961, 1.11344
Dipole moment mu (Debye): 0.3938
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1144.516
Zero-point vibrational energy (Hartree): 0.131969
Internal energy at 0 K (Hartree): -458.95645
Internal energy at 298.15 K (Hartree): -458.947024
Enthalpy at 298.15 K (Hartree): -458.94608
Free energy at 298.15 K (Hartree): -458.991651
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1681.6594865731
Atomization energy at 298.15 K (kcal/mol): -1690.853748441
Atomization enthalpy at 298.15 K (kcal/mol): -1700.336664449
Atomization free energy at 298.15 K (kcal/mol): -1567.352447133