Molecule SMILES: CC1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.40452, 2.11085, 1.73067
Dipole moment mu (Debye): 0.2036
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 859.0259
Zero-point vibrational energy (Hartree): 0.179901
Internal energy at 0 K (Hartree): -311.870534
Internal energy at 298.15 K (Hartree): -311.863688
Enthalpy at 298.15 K (Hartree): -311.862744
Free energy at 298.15 K (Hartree): -311.900988
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1940.9367927381
Atomization energy at 298.15 K (kcal/mol): -1954.4169410761
Atomization enthalpy at 298.15 K (kcal/mol): -1965.679472608
Atomization free energy at 298.15 K (kcal/mol): -1806.804233952