Molecule SMILES: CCC(CC=O)C=O
Rotational constants A, B, C (GHz): 3.06147, 1.15264, 0.90571
Dipole moment mu (Debye): 3.3274
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1274.7392
Zero-point vibrational energy (Hartree): 0.149896
Internal energy at 0 K (Hartree): -384.961657
Internal energy at 298.15 K (Hartree): -384.951959
Enthalpy at 298.15 K (Hartree): -384.951015
Free energy at 298.15 K (Hartree): -384.997768
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1725.1082097331
Atomization energy at 298.15 K (kcal/mol): -1735.020341897
Atomization enthalpy at 298.15 K (kcal/mol): -1745.096881419
Atomization free energy at 298.15 K (kcal/mol): -1607.3843837881