Molecule SMILES: O=CCCC1COC1=O
Rotational constants A, B, C (GHz): 4.02016, 0.76103, 0.67331
Dipole moment mu (Debye): 3.571
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1587.5427
Zero-point vibrational energy (Hartree): 0.134616
Internal energy at 0 K (Hartree): -458.99651
Internal energy at 298.15 K (Hartree): -458.98756
Enthalpy at 298.15 K (Hartree): -458.986616
Free energy at 298.15 K (Hartree): -459.031896
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1706.7974971131
Atomization energy at 298.15 K (kcal/mol): -1716.2904532651
Atomization enthalpy at 298.15 K (kcal/mol): -1725.773369273
Atomization free energy at 298.15 K (kcal/mol): -1592.606546838