Molecule SMILES: CCC1=CCOCC1=O
Rotational constants A, B, C (GHz): 2.79674, 1.30921, 0.96831
Dipole moment mu (Debye): 2.9616
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1245.9136
Zero-point vibrational energy (Hartree): 0.15916
Internal energy at 0 K (Hartree): -423.056029
Internal energy at 298.15 K (Hartree): -423.04723
Enthalpy at 298.15 K (Hartree): -423.046286
Free energy at 298.15 K (Hartree): -423.089837
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1880.4794381331
Atomization energy at 298.15 K (kcal/mol): -1891.8448811411
Atomization enthalpy at 298.15 K (kcal/mol): -1902.5137891591
Atomization free energy at 298.15 K (kcal/mol): -1752.183340556