Molecule SMILES: CC(C)(C(C=O)C=O)O
Rotational constants A, B, C (GHz): 1.94819, 1.4664, 1.03796
Dipole moment mu (Debye): 2.809
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1211.7597
Zero-point vibrational energy (Hartree): 0.153849
Internal energy at 0 K (Hartree): -460.181133
Internal energy at 298.15 K (Hartree): -460.170684
Enthalpy at 298.15 K (Hartree): -460.169739
Free energy at 298.15 K (Hartree): -460.216306
Heat capacity at 298.15 K (cal/mol K): 37.673
Atomization energy at 0 K (kcal/mol): -1822.3074713061
Atomization energy at 298.15 K (kcal/mol): -1832.636896955
Atomization enthalpy at 298.15 K (kcal/mol): -1843.305177464
Atomization free energy at 298.15 K (kcal/mol): -1694.611899842