Molecule SMILES: CCCC1OCOC1=O
Rotational constants A, B, C (GHz): 3.03431, 0.98274, 0.81214
Dipole moment mu (Debye): 2.9048
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1448.3697
Zero-point vibrational energy (Hartree): 0.158885
Internal energy at 0 K (Hartree): -460.2079
Internal energy at 298.15 K (Hartree): -460.198729
Enthalpy at 298.15 K (Hartree): -460.197785
Free energy at 298.15 K (Hartree): -460.242939
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1839.1040047091
Atomization energy at 298.15 K (kcal/mol): -1850.23538686
Atomization enthalpy at 298.15 K (kcal/mol): -1860.9042948781
Atomization free energy at 298.15 K (kcal/mol): -1711.324347039