Molecule SMILES: CCC(C)C(CO)C=O
Rotational constants A, B, C (GHz): 2.23094, 1.0029, 0.73218
Dipole moment mu (Debye): 3.0659
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1595.6727
Zero-point vibrational energy (Hartree): 0.202323
Internal energy at 0 K (Hartree): -425.435729
Internal energy at 298.15 K (Hartree): -425.424282
Enthalpy at 298.15 K (Hartree): -425.423338
Free energy at 298.15 K (Hartree): -425.473217
Heat capacity at 298.15 K (cal/mol K): 40.336
Atomization energy at 0 K (kcal/mol): -2118.0593656051
Atomization energy at 298.15 K (kcal/mol): -2131.3173757571
Atomization enthalpy at 298.15 K (kcal/mol): -2144.358267795
Atomization free energy at 298.15 K (kcal/mol): -1965.330577604