Molecule SMILES: CC12CC1(CC2)C1CC1
Rotational constants A, B, C (GHz): 2.77935, 1.29568, 1.06276
Dipole moment mu (Debye): 0.3333
Isotropic polarizability alpha (Bohr^3): 90.51
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1258.7071
Zero-point vibrational energy (Hartree): 0.206009
Internal energy at 0 K (Hartree): -351.122525
Internal energy at 298.15 K (Hartree): -351.113531
Enthalpy at 298.15 K (Hartree): -351.112587
Free energy at 298.15 K (Hartree): -351.156169
Heat capacity at 298.15 K (cal/mol K): 35.398
Atomization energy at 0 K (kcal/mol): -2194.872742295
Atomization energy at 298.15 K (kcal/mol): -2209.6712870421
Atomization enthalpy at 298.15 K (kcal/mol): -2222.71217908
Atomization free energy at 298.15 K (kcal/mol): -2040.243857042