Molecule SMILES: COCC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.36721, 1.01139, 0.96675
Dipole moment mu (Debye): 1.1765
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1320.1242
Zero-point vibrational energy (Hartree): 0.182668
Internal energy at 0 K (Hartree): -387.026546
Internal energy at 298.15 K (Hartree): -387.0181
Enthalpy at 298.15 K (Hartree): -387.017155
Free energy at 298.15 K (Hartree): -387.060108
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1998.311823135
Atomization energy at 298.15 K (kcal/mol): -2011.6765098171
Atomization enthalpy at 298.15 K (kcal/mol): -2023.530782336
Atomization free energy at 298.15 K (kcal/mol): -1856.7464202441