Molecule SMILES: CCC(C)COCC=O
Rotational constants A, B, C (GHz): 5.74147, 0.51972, 0.49553
Dipole moment mu (Debye): 2.9138
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 2238.6934
Zero-point vibrational energy (Hartree): 0.201489
Internal energy at 0 K (Hartree): -425.432746
Internal energy at 298.15 K (Hartree): -425.421183
Enthalpy at 298.15 K (Hartree): -425.420239
Free energy at 298.15 K (Hartree): -425.471276
Heat capacity at 298.15 K (cal/mol K): 39.419
Atomization energy at 0 K (kcal/mol): -2116.1875062581
Atomization energy at 298.15 K (kcal/mol): -2129.3727253661
Atomization enthalpy at 298.15 K (kcal/mol): -2142.413617404
Atomization free energy at 298.15 K (kcal/mol): -1964.112582635