Molecule SMILES: O=COCCC1CCO1
Rotational constants A, B, C (GHz): 5.13631, 0.60768, 0.59102
Dipole moment mu (Debye): 4.7133
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1864.4173
Zero-point vibrational energy (Hartree): 0.158098
Internal energy at 0 K (Hartree): -460.163877
Internal energy at 298.15 K (Hartree): -460.154398
Enthalpy at 298.15 K (Hartree): -460.153454
Free energy at 298.15 K (Hartree): -460.200686
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1811.4791760021
Atomization energy at 298.15 K (kcal/mol): -1822.4172853811
Atomization enthalpy at 298.15 K (kcal/mol): -1833.086193399
Atomization free energy at 298.15 K (kcal/mol): -1684.8102092621