Molecule SMILES: CCC(=O)C(C)(C)C=O
Rotational constants A, B, C (GHz): 2.13546, 1.23231, 1.02981
Dipole moment mu (Debye): 1.3868
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1313.3457
Zero-point vibrational energy (Hartree): 0.177746
Internal energy at 0 K (Hartree): -424.266333
Internal energy at 298.15 K (Hartree): -424.255229
Enthalpy at 298.15 K (Hartree): -424.254285
Free energy at 298.15 K (Hartree): -424.303172
Heat capacity at 298.15 K (cal/mol K): 39.03
Atomization energy at 0 K (kcal/mol): -2012.104470955
Atomization energy at 298.15 K (kcal/mol): -2023.800611206
Atomization enthalpy at 298.15 K (kcal/mol): -2035.655511234
Atomization free energy at 298.15 K (kcal/mol): -1872.339391385