Molecule SMILES: CCC1=CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.49713, 1.22508, 1.18163
Dipole moment mu (Debye): 0.2871
Isotropic polarizability alpha (Bohr^3): 87.24
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1178.9259
Zero-point vibrational energy (Hartree): 0.184734
Internal energy at 0 K (Hartree): -349.953563
Internal energy at 298.15 K (Hartree): -349.945749
Enthalpy at 298.15 K (Hartree): -349.944804
Free energy at 298.15 K (Hartree): -349.985872
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -2089.190186551
Atomization energy at 298.15 K (kcal/mol): -2102.9520864301
Atomization enthalpy at 298.15 K (kcal/mol): -2114.806358949
Atomization free energy at 298.15 K (kcal/mol): -1947.094538555