Molecule SMILES: C1CC1C1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.04527, 1.15702, 1.08375
Dipole moment mu (Debye): 0.2089
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.098
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1207.2481
Zero-point vibrational energy (Hartree): 0.184549
Internal energy at 0 K (Hartree): -349.887017
Internal energy at 298.15 K (Hartree): -349.879571
Enthalpy at 298.15 K (Hartree): -349.878627
Free energy at 298.15 K (Hartree): -349.919215
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -2047.4319726371
Atomization energy at 298.15 K (kcal/mol): -2061.4247958281
Atomization enthalpy at 298.15 K (kcal/mol): -2073.279695856
Atomization free energy at 298.15 K (kcal/mol): -1905.2666711421