Molecule SMILES: CCCOCCC=O
Rotational constants A, B, C (GHz): 12.58067, 0.55577, 0.54762
Dipole moment mu (Debye): 2.9589
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 2010.492
Zero-point vibrational energy (Hartree): 0.173842
Internal energy at 0 K (Hartree): -386.145799
Internal energy at 298.15 K (Hartree): -386.135627
Enthalpy at 298.15 K (Hartree): -386.134683
Free energy at 298.15 K (Hartree): -386.182537
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1840.3163520971
Atomization energy at 298.15 K (kcal/mol): -1851.708150483
Atomization enthalpy at 298.15 K (kcal/mol): -1862.970682015
Atomization free energy at 298.15 K (kcal/mol): -1709.615012523