Molecule SMILES: CCCC(CCO)C=O
Rotational constants A, B, C (GHz): 2.60644, 0.71282, 0.58607
Dipole moment mu (Debye): 1.425
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1941.9711
Zero-point vibrational energy (Hartree): 0.202455
Internal energy at 0 K (Hartree): -425.438261
Internal energy at 298.15 K (Hartree): -425.426674
Enthalpy at 298.15 K (Hartree): -425.42573
Free energy at 298.15 K (Hartree): -425.47671
Heat capacity at 298.15 K (cal/mol K): 39.728
Atomization energy at 0 K (kcal/mol): -2119.6482183931
Atomization energy at 298.15 K (kcal/mol): -2132.8183772851
Atomization enthalpy at 298.15 K (kcal/mol): -2145.859269323
Atomization free energy at 298.15 K (kcal/mol): -1967.5224665411