Molecule SMILES: CC1C2C3C1CC23C
Rotational constants A, B, C (GHz): 4.59359, 1.68175, 1.48387
Dipole moment mu (Debye): 0.2662
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3357
Electronic spatial extent r2 (Bohr^2): 943.4843
Zero-point vibrational energy (Hartree): 0.177533
Internal energy at 0 K (Hartree): -311.829377
Internal energy at 298.15 K (Hartree): -311.821918
Enthalpy at 298.15 K (Hartree): -311.820973
Free energy at 298.15 K (Hartree): -311.860398
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1915.1104048251
Atomization energy at 298.15 K (kcal/mol): -1928.205890146
Atomization enthalpy at 298.15 K (kcal/mol): -1939.467794169
Atomization free energy at 298.15 K (kcal/mol): -1781.333643642