Molecule SMILES: CC1C2C=CC1C(C)=C2
Rotational constants A, B, C (GHz): 2.90872, 1.43849, 1.37438
Dipole moment mu (Debye): 0.282
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1093.2719
Zero-point vibrational energy (Hartree): 0.183665
Internal energy at 0 K (Hartree): -349.956278
Internal energy at 298.15 K (Hartree): -349.948249
Enthalpy at 298.15 K (Hartree): -349.947305
Free energy at 298.15 K (Hartree): -349.988152
Heat capacity at 298.15 K (cal/mol K): 32.921
Atomization energy at 0 K (kcal/mol): -2090.893873486
Atomization energy at 298.15 K (kcal/mol): -2104.5208589301
Atomization enthalpy at 298.15 K (kcal/mol): -2116.375758958
Atomization free energy at 298.15 K (kcal/mol): -1948.5252590751