Molecule SMILES: CCC(=O)CC(C)CO
Rotational constants A, B, C (GHz): 4.36559, 0.64434, 0.61849
Dipole moment mu (Debye): 3.6126
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1906.2891
Zero-point vibrational energy (Hartree): 0.202013
Internal energy at 0 K (Hartree): -425.452968
Internal energy at 298.15 K (Hartree): -425.441386
Enthalpy at 298.15 K (Hartree): -425.440442
Free energy at 298.15 K (Hartree): -425.490997
Heat capacity at 298.15 K (cal/mol K): 40.468
Atomization energy at 0 K (kcal/mol): -2128.8769932561
Atomization energy at 298.15 K (kcal/mol): -2142.0502896931
Atomization enthalpy at 298.15 K (kcal/mol): -2155.091181731
Atomization free energy at 298.15 K (kcal/mol): -1976.487687624