Molecule SMILES: CC(C)(CC=O)CC=O
Rotational constants A, B, C (GHz): 3.82507, 0.80432, 0.7908
Dipole moment mu (Debye): 1.2771
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1502.5098
Zero-point vibrational energy (Hartree): 0.177863
Internal energy at 0 K (Hartree): -424.248187
Internal energy at 298.15 K (Hartree): -424.237305
Enthalpy at 298.15 K (Hartree): -424.236361
Free energy at 298.15 K (Hartree): -424.285734
Heat capacity at 298.15 K (cal/mol K): 38.071
Atomization energy at 0 K (kcal/mol): -2000.717692641
Atomization energy at 298.15 K (kcal/mol): -2012.5531398901
Atomization enthalpy at 298.15 K (kcal/mol): -2024.408039918
Atomization free energy at 298.15 K (kcal/mol): -1861.396889443