Molecule SMILES: COCC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.27387, 0.89783, 0.87081
Dipole moment mu (Debye): 0.9358
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1463.3377
Zero-point vibrational energy (Hartree): 0.207708
Internal energy at 0 K (Hartree): -388.270829
Internal energy at 298.15 K (Hartree): -388.262219
Enthalpy at 298.15 K (Hartree): -388.261275
Free energy at 298.15 K (Hartree): -388.304497
Heat capacity at 298.15 K (cal/mol K): 33.285
Atomization energy at 0 K (kcal/mol): -2151.258984268
Atomization energy at 298.15 K (kcal/mol): -2166.297864962
Atomization enthalpy at 298.15 K (kcal/mol): -2179.338757
Atomization free energy at 298.15 K (kcal/mol): -1996.389135559