Molecule SMILES: CC(C)(C=O)O
Rotational constants A, B, C (GHz): 4.6175, 2.83829, 2.80928
Dipole moment mu (Debye): 2.8176
Isotropic polarizability alpha (Bohr^3): 49.7
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 570.0556
Zero-point vibrational energy (Hartree): 0.115843
Internal energy at 0 K (Hartree): -307.582044
Internal energy at 298.15 K (Hartree): -307.57441
Enthalpy at 298.15 K (Hartree): -307.573465
Free energy at 298.15 K (Hartree): -307.613529
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1294.936357526
Atomization energy at 298.15 K (kcal/mol): -1302.588202272
Atomization enthalpy at 298.15 K (kcal/mol): -1310.293385283
Atomization free energy at 298.15 K (kcal/mol): -1205.9348735291