Molecule SMILES: CCC(C)OCC=O
Rotational constants A, B, C (GHz): 3.38817, 0.99711, 0.80798
Dipole moment mu (Debye): 2.9513
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1425.9788
Zero-point vibrational energy (Hartree): 0.172982
Internal energy at 0 K (Hartree): -386.148049
Internal energy at 298.15 K (Hartree): -386.13788
Enthalpy at 298.15 K (Hartree): -386.136936
Free energy at 298.15 K (Hartree): -386.184325
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -1841.7282473471
Atomization energy at 298.15 K (kcal/mol): -1853.12192826
Atomization enthalpy at 298.15 K (kcal/mol): -1864.384459792
Atomization free energy at 298.15 K (kcal/mol): -1710.736998615