Molecule SMILES: O=CCCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.84183, 0.72859, 0.72163
Dipole moment mu (Debye): 2.7189
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1621.3891
Zero-point vibrational energy (Hartree): 0.182184
Internal energy at 0 K (Hartree): -387.054494
Internal energy at 298.15 K (Hartree): -387.045722
Enthalpy at 298.15 K (Hartree): -387.044778
Free energy at 298.15 K (Hartree): -387.089288
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -2015.849444667
Atomization energy at 298.15 K (kcal/mol): -2029.0095634151
Atomization enthalpy at 298.15 K (kcal/mol): -2040.864463443
Atomization free energy at 298.15 K (kcal/mol): -1875.0571328641