Molecule SMILES: CC(C)OCCC=O
Rotational constants A, B, C (GHz): 6.07435, 0.7243, 0.67647
Dipole moment mu (Debye): 2.9733
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1663.2954
Zero-point vibrational energy (Hartree): 0.173237
Internal energy at 0 K (Hartree): -386.14929
Internal energy at 298.15 K (Hartree): -386.139151
Enthalpy at 298.15 K (Hartree): -386.138207
Free energy at 298.15 K (Hartree): -386.185758
Heat capacity at 298.15 K (cal/mol K): 34.532
Atomization energy at 0 K (kcal/mol): -1842.5069860161
Atomization energy at 298.15 K (kcal/mol): -1853.919492199
Atomization enthalpy at 298.15 K (kcal/mol): -1865.182023731
Atomization free energy at 298.15 K (kcal/mol): -1711.636219012