Molecule SMILES: CC(C)CCC(O)C=O
Rotational constants A, B, C (GHz): 3.89695, 0.61745, 0.59535
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1960.5192
Zero-point vibrational energy (Hartree): 0.202438
Internal energy at 0 K (Hartree): -425.447371
Internal energy at 298.15 K (Hartree): -425.436298
Enthalpy at 298.15 K (Hartree): -425.435354
Free energy at 298.15 K (Hartree): -425.484617
Heat capacity at 298.15 K (cal/mol K): 39.632
Atomization energy at 0 K (kcal/mol): -2125.364825383
Atomization energy at 298.15 K (kcal/mol): -2138.8575239011
Atomization enthalpy at 298.15 K (kcal/mol): -2151.8984159391
Atomization free energy at 298.15 K (kcal/mol): -1972.4841802041