Molecule SMILES: CCC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.16556, 1.50797, 1.27964
Dipole moment mu (Debye): 1.8274
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1010.5399
Zero-point vibrational energy (Hartree): 0.154189
Internal energy at 0 K (Hartree): -347.799384
Internal energy at 298.15 K (Hartree): -347.791873
Enthalpy at 298.15 K (Hartree): -347.790929
Free energy at 298.15 K (Hartree): -347.831383
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1759.956294539
Atomization energy at 298.15 K (kcal/mol): -1771.2414163951
Atomization enthalpy at 298.15 K (kcal/mol): -1781.317955917
Atomization free energy at 298.15 K (kcal/mol): -1639.9081752581