Molecule SMILES: C1OC2CC=CC22OC12
Rotational constants A, B, C (GHz): 2.97601, 1.86719, 1.3252
Dipole moment mu (Debye): 1.8359
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 952.6188
Zero-point vibrational energy (Hartree): 0.137618
Internal energy at 0 K (Hartree): -421.815863
Internal energy at 298.15 K (Hartree): -421.80899
Enthalpy at 298.15 K (Hartree): -421.808045
Free energy at 298.15 K (Hartree): -421.847439
Heat capacity at 298.15 K (cal/mol K): 27.231
Atomization energy at 0 K (kcal/mol): -1730.115731553
Atomization energy at 298.15 K (kcal/mol): -1740.9126514071
Atomization enthalpy at 298.15 K (kcal/mol): -1750.394939906
Atomization free energy at 298.15 K (kcal/mol): -1613.7899956601