Molecule SMILES: CCC(O)(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.00182, 1.34773, 1.06247
Dipole moment mu (Debye): 2.7673
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1302.5809
Zero-point vibrational energy (Hartree): 0.201094
Internal energy at 0 K (Hartree): -425.444599
Internal energy at 298.15 K (Hartree): -425.43308
Enthalpy at 298.15 K (Hartree): -425.432136
Free energy at 298.15 K (Hartree): -425.480988
Heat capacity at 298.15 K (cal/mol K): 41.698
Atomization energy at 0 K (kcal/mol): -2123.625370435
Atomization energy at 298.15 K (kcal/mol): -2136.838199939
Atomization enthalpy at 298.15 K (kcal/mol): -2149.879091977
Atomization free energy at 298.15 K (kcal/mol): -1970.206950043