Molecule SMILES: CC1CC=CC2CC2C1
Rotational constants A, B, C (GHz): 2.70221, 1.42446, 1.09316
Dipole moment mu (Debye): 0.3319
Isotropic polarizability alpha (Bohr^3): 90.51
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1209.9208
Zero-point vibrational energy (Hartree): 0.208126
Internal energy at 0 K (Hartree): -351.158368
Internal energy at 298.15 K (Hartree): -351.149976
Enthalpy at 298.15 K (Hartree): -351.149032
Free energy at 298.15 K (Hartree): -351.190796
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -2217.364547382
Atomization energy at 298.15 K (kcal/mol): -2232.5408525471
Atomization enthalpy at 298.15 K (kcal/mol): -2245.581744585
Atomization free energy at 298.15 K (kcal/mol): -2061.972611185