Molecule SMILES: OCC1=CCCC(O)C1
Rotational constants A, B, C (GHz): 3.09925, 1.0077, 0.78834
Dipole moment mu (Debye): 0.6031
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1450.3207
Zero-point vibrational energy (Hartree): 0.182755
Internal energy at 0 K (Hartree): -424.238663
Internal energy at 298.15 K (Hartree): -424.22925
Enthalpy at 298.15 K (Hartree): -424.228306
Free energy at 298.15 K (Hartree): -424.272834
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -1994.741296925
Atomization energy at 298.15 K (kcal/mol): -2007.498554895
Atomization enthalpy at 298.15 K (kcal/mol): -2019.353454923
Atomization free energy at 298.15 K (kcal/mol): -1853.3020233431