Molecule SMILES: CC12CCC1C1(CC1)C2
Rotational constants A, B, C (GHz): 2.83057, 1.39867, 1.15579
Dipole moment mu (Debye): 0.194
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1191.1862
Zero-point vibrational energy (Hartree): 0.205909
Internal energy at 0 K (Hartree): -351.12388
Internal energy at 298.15 K (Hartree): -351.115171
Enthalpy at 298.15 K (Hartree): -351.114227
Free energy at 298.15 K (Hartree): -351.15727
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -2195.72301699
Atomization energy at 298.15 K (kcal/mol): -2210.7004018021
Atomization enthalpy at 298.15 K (kcal/mol): -2223.74129384
Atomization free energy at 298.15 K (kcal/mol): -2040.934744451