Molecule SMILES: CC(C)C(C=O)(C=O)O
Rotational constants A, B, C (GHz): 1.78473, 1.56767, 1.24129
Dipole moment mu (Debye): 3.5022
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1148.1583
Zero-point vibrational energy (Hartree): 0.153368
Internal energy at 0 K (Hartree): -460.176781
Internal energy at 298.15 K (Hartree): -460.165964
Enthalpy at 298.15 K (Hartree): -460.16502
Free energy at 298.15 K (Hartree): -460.212682
Heat capacity at 298.15 K (cal/mol K): 38.003
Atomization energy at 0 K (kcal/mol): -1819.5765521381
Atomization energy at 298.15 K (kcal/mol): -1829.675054475
Atomization enthalpy at 298.15 K (kcal/mol): -1840.3439624931
Atomization free energy at 298.15 K (kcal/mol): -1692.337807226