Molecule SMILES: O=CC1CC11CCC=C1
Rotational constants A, B, C (GHz): 3.50337, 1.03084, 0.95489
Dipole moment mu (Debye): 3.4284
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1290.9801
Zero-point vibrational energy (Hartree): 0.159364
Internal energy at 0 K (Hartree): -385.903229
Internal energy at 298.15 K (Hartree): -385.894936
Enthalpy at 298.15 K (Hartree): -385.893992
Free energy at 298.15 K (Hartree): -385.936622
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1921.2719156961
Atomization energy at 298.15 K (kcal/mol): -1932.9555057671
Atomization enthalpy at 298.15 K (kcal/mol): -1943.624413785
Atomization free energy at 298.15 K (kcal/mol): -1792.971425556