Molecule SMILES: CC(C)C(=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.25871, 0.93058, 0.80206
Dipole moment mu (Debye): 2.2784
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1473.1191
Zero-point vibrational energy (Hartree): 0.155136
Internal energy at 0 K (Hartree): -460.194446
Internal energy at 298.15 K (Hartree): -460.183803
Enthalpy at 298.15 K (Hartree): -460.182859
Free energy at 298.15 K (Hartree): -460.231035
Heat capacity at 298.15 K (cal/mol K): 36.982
Atomization energy at 0 K (kcal/mol): -1830.6614986231
Atomization energy at 298.15 K (kcal/mol): -1840.869187526
Atomization enthalpy at 298.15 K (kcal/mol): -1851.5380955441
Atomization free energy at 298.15 K (kcal/mol): -1703.8544799031