Molecule SMILES: CCC(CCO)CC=O
Rotational constants A, B, C (GHz): 1.89946, 0.84144, 0.61637
Dipole moment mu (Debye): 2.7685
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1822.4029
Zero-point vibrational energy (Hartree): 0.202276
Internal energy at 0 K (Hartree): -425.435098
Internal energy at 298.15 K (Hartree): -425.423496
Enthalpy at 298.15 K (Hartree): -425.422551
Free energy at 298.15 K (Hartree): -425.474187
Heat capacity at 298.15 K (cal/mol K): 39.724
Atomization energy at 0 K (kcal/mol): -2117.6634074261
Atomization energy at 298.15 K (kcal/mol): -2130.8241536831
Atomization enthalpy at 298.15 K (kcal/mol): -2143.864418212
Atomization free energy at 298.15 K (kcal/mol): -1965.939261334