Molecule SMILES: CC1CC=C(C)CCO1
Rotational constants A, B, C (GHz): 3.05583, 1.14317, 0.88827
Dipole moment mu (Debye): 0.9816
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1395.0623
Zero-point vibrational energy (Hartree): 0.205775
Internal energy at 0 K (Hartree): -388.308827
Internal energy at 298.15 K (Hartree): -388.299335
Enthalpy at 298.15 K (Hartree): -388.298391
Free energy at 298.15 K (Hartree): -388.342918
Heat capacity at 298.15 K (cal/mol K): 36.416
Atomization energy at 0 K (kcal/mol): -2175.1030712501
Atomization energy at 298.15 K (kcal/mol): -2189.5884890061
Atomization enthalpy at 298.15 K (kcal/mol): -2202.629381044
Atomization free energy at 298.15 K (kcal/mol): -2020.4986588481