Molecule SMILES: CCC(=O)C(C)CO
Rotational constants A, B, C (GHz): 4.24548, 1.02652, 0.95033
Dipole moment mu (Debye): 1.2831
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1306.9398
Zero-point vibrational energy (Hartree): 0.173894
Internal energy at 0 K (Hartree): -386.163575
Internal energy at 298.15 K (Hartree): -386.153239
Enthalpy at 298.15 K (Hartree): -386.152295
Free energy at 298.15 K (Hartree): -386.199639
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -1851.470952081
Atomization energy at 298.15 K (kcal/mol): -1862.759838991
Atomization enthalpy at 298.15 K (kcal/mol): -1874.022370523
Atomization free energy at 298.15 K (kcal/mol): -1720.346671441