Molecule SMILES: OC12CCC=C1C1OC21
Rotational constants A, B, C (GHz): 3.18218, 1.68843, 1.35029
Dipole moment mu (Debye): 2.2662
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 960.8446
Zero-point vibrational energy (Hartree): 0.136582
Internal energy at 0 K (Hartree): -421.768838
Internal energy at 298.15 K (Hartree): -421.76181
Enthalpy at 298.15 K (Hartree): -421.760866
Free energy at 298.15 K (Hartree): -421.799876
Heat capacity at 298.15 K (cal/mol K): 28.922
Atomization energy at 0 K (kcal/mol): -1700.6071208281
Atomization energy at 298.15 K (kcal/mol): -1711.3067767871
Atomization enthalpy at 298.15 K (kcal/mol): -1720.789692795
Atomization free energy at 298.15 K (kcal/mol): -1583.943785093