Molecule SMILES: C1CC23C4C2C2C4C32C1
Rotational constants A, B, C (GHz): 3.39962, 1.85479, 1.51382
Dipole moment mu (Debye): 0.4961
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 923.6507
Zero-point vibrational energy (Hartree): 0.161288
Internal energy at 0 K (Hartree): -348.640062
Internal energy at 298.15 K (Hartree): -348.633561
Enthalpy at 298.15 K (Hartree): -348.632617
Free energy at 298.15 K (Hartree): -348.670517
Heat capacity at 298.15 K (cal/mol K): 28.003
Atomization energy at 0 K (kcal/mol): -1892.808107456
Atomization energy at 298.15 K (kcal/mol): -1905.6168211641
Atomization enthalpy at 298.15 K (kcal/mol): -1916.285729182
Atomization free energy at 298.15 K (kcal/mol): -1762.9200195461