Molecule SMILES: CC(C)(C)C(C=O)C=O
Rotational constants A, B, C (GHz): 1.63608, 1.57796, 1.02366
Dipole moment mu (Debye): 2.8206
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1270.8175
Zero-point vibrational energy (Hartree): 0.177452
Internal energy at 0 K (Hartree): -424.246754
Internal energy at 298.15 K (Hartree): -424.235849
Enthalpy at 298.15 K (Hartree): -424.234905
Free energy at 298.15 K (Hartree): -424.283652
Heat capacity at 298.15 K (cal/mol K): 38.89
Atomization energy at 0 K (kcal/mol): -1999.8184722441
Atomization energy at 298.15 K (kcal/mol): -2011.6394867861
Atomization enthalpy at 298.15 K (kcal/mol): -2023.4943868141
Atomization free energy at 298.15 K (kcal/mol): -1860.0904157051