Molecule SMILES: COCC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.03183, 0.99717, 0.92052
Dipole moment mu (Debye): 0.9657
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1367.3407
Zero-point vibrational energy (Hartree): 0.182761
Internal energy at 0 K (Hartree): -387.076749
Internal energy at 298.15 K (Hartree): -387.067963
Enthalpy at 298.15 K (Hartree): -387.067019
Free energy at 298.15 K (Hartree): -387.110474
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -2029.8146574621
Atomization energy at 298.15 K (kcal/mol): -2042.965991084
Atomization enthalpy at 298.15 K (kcal/mol): -2054.820891112
Atomization free energy at 298.15 K (kcal/mol): -1888.351538538