Molecule SMILES: CCCC(CO)OC=O
Rotational constants A, B, C (GHz): 1.63344, 1.08193, 0.71843
Dipole moment mu (Debye): 3.1887
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1629.0874
Zero-point vibrational energy (Hartree): 0.179825
Internal energy at 0 K (Hartree): -461.389318
Internal energy at 298.15 K (Hartree): -461.378522
Enthalpy at 298.15 K (Hartree): -461.377577
Free energy at 298.15 K (Hartree): -461.426591
Heat capacity at 298.15 K (cal/mol K): 37.364
Atomization energy at 0 K (kcal/mol): -1952.6028125571
Atomization energy at 298.15 K (kcal/mol): -1964.491598071
Atomization enthalpy at 298.15 K (kcal/mol): -1976.3458705901
Atomization free energy at 298.15 K (kcal/mol): -1812.854048221