Molecule SMILES: CCCC(=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.91516, 0.86139, 0.78804
Dipole moment mu (Debye): 2.3963
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1623.5124
Zero-point vibrational energy (Hartree): 0.201008
Internal energy at 0 K (Hartree): -425.460609
Internal energy at 298.15 K (Hartree): -425.449038
Enthalpy at 298.15 K (Hartree): -425.448093
Free energy at 298.15 K (Hartree): -425.498008
Heat capacity at 298.15 K (cal/mol K): 41.707
Atomization energy at 0 K (kcal/mol): -2133.671789525
Atomization energy at 298.15 K (kcal/mol): -2146.851988561
Atomization enthalpy at 298.15 K (kcal/mol): -2159.89225309
Atomization free energy at 298.15 K (kcal/mol): -1980.8871532231