Molecule SMILES: CC1(O)CCC=CC1
Rotational constants A, B, C (GHz): 3.25444, 1.84098, 1.5621
Dipole moment mu (Debye): 1.2336
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 924.7099
Zero-point vibrational energy (Hartree): 0.17742
Internal energy at 0 K (Hartree): -349.029265
Internal energy at 298.15 K (Hartree): -349.021193
Enthalpy at 298.15 K (Hartree): -349.020249
Free energy at 298.15 K (Hartree): -349.060888
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1903.866071054
Atomization energy at 298.15 K (kcal/mol): -1916.576265849
Atomization enthalpy at 298.15 K (kcal/mol): -1927.838797381
Atomization free energy at 298.15 K (kcal/mol): -1770.211046617