Molecule SMILES: CC1(C)C2CC3CC1C23
Rotational constants A, B, C (GHz): 2.72212, 1.56139, 1.55359
Dipole moment mu (Debye): 0.1477
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1047.4325
Zero-point vibrational energy (Hartree): 0.206997
Internal energy at 0 K (Hartree): -351.124656
Internal energy at 298.15 K (Hartree): -351.116602
Enthalpy at 298.15 K (Hartree): -351.115657
Free energy at 298.15 K (Hartree): -351.156352
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -2196.2099639741
Atomization energy at 298.15 K (kcal/mol): -2211.5983671811
Atomization enthalpy at 298.15 K (kcal/mol): -2224.63863171
Atomization free energy at 298.15 K (kcal/mol): -2040.3586911891