Molecule SMILES: CC1CC23CC12CCC3
Rotational constants A, B, C (GHz): 3.17348, 1.39522, 1.23788
Dipole moment mu (Debye): 0.4373
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1147.5277
Zero-point vibrational energy (Hartree): 0.20813
Internal energy at 0 K (Hartree): -351.139919
Internal energy at 298.15 K (Hartree): -351.131827
Enthalpy at 298.15 K (Hartree): -351.130883
Free energy at 298.15 K (Hartree): -351.171878
Heat capacity at 298.15 K (cal/mol K): 33.515
Atomization energy at 0 K (kcal/mol): -2205.7876338411
Atomization energy at 298.15 K (kcal/mol): -2221.1521917061
Atomization enthalpy at 298.15 K (kcal/mol): -2234.193083744
Atomization free energy at 298.15 K (kcal/mol): -2050.1013959231