Molecule SMILES: CC1CC2(C1)C1CC2C1
Rotational constants A, B, C (GHz): 4.20179, 1.09059, 1.00047
Dipole moment mu (Debye): 0.1877
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3634
Electronic spatial extent r2 (Bohr^2): 1305.3329
Zero-point vibrational energy (Hartree): 0.207221
Internal energy at 0 K (Hartree): -351.099417
Internal energy at 298.15 K (Hartree): -351.091306
Enthalpy at 298.15 K (Hartree): -351.090362
Free energy at 298.15 K (Hartree): -351.131905
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -2180.3722643231
Atomization energy at 298.15 K (kcal/mol): -2195.7248995171
Atomization enthalpy at 298.15 K (kcal/mol): -2208.765791555
Atomization free energy at 298.15 K (kcal/mol): -2025.0179786661