Molecule SMILES: CC(C)C(C)(C=O)C=O
Rotational constants A, B, C (GHz): 1.77551, 1.5334, 1.12328
Dipole moment mu (Debye): 2.0375
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1222.0829
Zero-point vibrational energy (Hartree): 0.177671
Internal energy at 0 K (Hartree): -424.252155
Internal energy at 298.15 K (Hartree): -424.241161
Enthalpy at 298.15 K (Hartree): -424.240217
Free energy at 298.15 K (Hartree): -424.288424
Heat capacity at 298.15 K (cal/mol K): 38.898
Atomization energy at 0 K (kcal/mol): -2003.2076483531
Atomization energy at 298.15 K (kcal/mol): -2014.9728145941
Atomization enthalpy at 298.15 K (kcal/mol): -2026.827714622
Atomization free energy at 298.15 K (kcal/mol): -1863.0848886531