Molecule SMILES: CC1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.83039, 2.47747, 1.73222
Dipole moment mu (Debye): 0.3628
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 849.9883
Zero-point vibrational energy (Hartree): 0.179418
Internal energy at 0 K (Hartree): -311.851812
Internal energy at 298.15 K (Hartree): -311.844858
Enthalpy at 298.15 K (Hartree): -311.843913
Free energy at 298.15 K (Hartree): -311.882413
Heat capacity at 298.15 K (cal/mol K): 28.896
Atomization energy at 0 K (kcal/mol): -1929.18856924
Atomization energy at 298.15 K (kcal/mol): -1942.600946606
Atomization enthalpy at 298.15 K (kcal/mol): -1953.862850629
Atomization free energy at 298.15 K (kcal/mol): -1795.148254277