Molecule SMILES: CC(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.70769, 2.11191, 1.59957
Dipole moment mu (Debye): 1.1384
Isotropic polarizability alpha (Bohr^3): 57.91
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 804.408
Zero-point vibrational energy (Hartree): 0.122012
Internal energy at 0 K (Hartree): -345.680996
Internal energy at 298.15 K (Hartree): -345.672767
Enthalpy at 298.15 K (Hartree): -345.671823
Free energy at 298.15 K (Hartree): -345.713823
Heat capacity at 298.15 K (cal/mol K): 28.006
Atomization energy at 0 K (kcal/mol): -1453.181577146
Atomization energy at 298.15 K (kcal/mol): -1461.3492342901
Atomization enthalpy at 298.15 K (kcal/mol): -1469.647413306
Atomization free energy at 298.15 K (kcal/mol): -1355.895091822