Molecule SMILES: COCC1CC(C)C=C1
Rotational constants A, B, C (GHz): 4.53484, 0.75075, 0.6983
Dipole moment mu (Debye): 0.9458
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1725.0524
Zero-point vibrational energy (Hartree): 0.205376
Internal energy at 0 K (Hartree): -388.29744
Internal energy at 298.15 K (Hartree): -388.287568
Enthalpy at 298.15 K (Hartree): -388.286623
Free energy at 298.15 K (Hartree): -388.332756
Heat capacity at 298.15 K (cal/mol K): 36.261
Atomization energy at 0 K (kcal/mol): -2167.957626267
Atomization energy at 298.15 K (kcal/mol): -2182.2045906031
Atomization enthalpy at 298.15 K (kcal/mol): -2195.244855132
Atomization free energy at 298.15 K (kcal/mol): -2014.1219123901