Molecule SMILES: CCCC(O)COC=O
Rotational constants A, B, C (GHz): 5.63391, 0.58537, 0.5527
Dipole moment mu (Debye): 5.3486
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 2006.924
Zero-point vibrational energy (Hartree): 0.179702
Internal energy at 0 K (Hartree): -461.38771
Internal energy at 298.15 K (Hartree): -461.376947
Enthalpy at 298.15 K (Hartree): -461.376002
Free energy at 298.15 K (Hartree): -461.424634
Heat capacity at 298.15 K (cal/mol K): 37.515
Atomization energy at 0 K (kcal/mol): -1951.5937780851
Atomization energy at 298.15 K (kcal/mol): -1963.503271396
Atomization enthalpy at 298.15 K (kcal/mol): -1975.3575439151
Atomization free energy at 298.15 K (kcal/mol): -1811.6260131081