Molecule SMILES: O=CC1=CCCC2OC12
Rotational constants A, B, C (GHz): 3.03986, 1.37612, 1.01021
Dipole moment mu (Debye): 4.6329
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1150.8306
Zero-point vibrational energy (Hartree): 0.136589
Internal energy at 0 K (Hartree): -421.834072
Internal energy at 298.15 K (Hartree): -421.826282
Enthalpy at 298.15 K (Hartree): -421.825338
Free energy at 298.15 K (Hartree): -421.86705
Heat capacity at 298.15 K (cal/mol K): 29.019
Atomization energy at 0 K (kcal/mol): -1741.5420429341
Atomization energy at 298.15 K (kcal/mol): -1751.763537035
Atomization enthalpy at 298.15 K (kcal/mol): -1761.246453043
Atomization free energy at 298.15 K (kcal/mol): -1626.096074659