Molecule SMILES: CC1=CC2CC1C(C)=C2
Rotational constants A, B, C (GHz): 2.32988, 1.71913, 1.28098
Dipole moment mu (Debye): 0.5001
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1105.4031
Zero-point vibrational energy (Hartree): 0.183781
Internal energy at 0 K (Hartree): -349.962879
Internal energy at 298.15 K (Hartree): -349.954731
Enthalpy at 298.15 K (Hartree): -349.953787
Free energy at 298.15 K (Hartree): -349.99508
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -2095.036060395
Atomization energy at 298.15 K (kcal/mol): -2108.5883722681
Atomization enthalpy at 298.15 K (kcal/mol): -2120.443272296
Atomization free energy at 298.15 K (kcal/mol): -1952.872641427