Molecule SMILES: OCCC1=CCCC1O
Rotational constants A, B, C (GHz): 3.04002, 0.94935, 0.78357
Dipole moment mu (Debye): 2.6457
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1495.1055
Zero-point vibrational energy (Hartree): 0.182224
Internal energy at 0 K (Hartree): -424.232482
Internal energy at 298.15 K (Hartree): -424.222667
Enthalpy at 298.15 K (Hartree): -424.221723
Free energy at 298.15 K (Hartree): -424.26786
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1990.8626637961
Atomization energy at 298.15 K (kcal/mol): -2003.367663148
Atomization enthalpy at 298.15 K (kcal/mol): -2015.222563176
Atomization free energy at 298.15 K (kcal/mol): -1850.180793577