Molecule SMILES: CC1C2C3CC1(C)CC23
Rotational constants A, B, C (GHz): 2.29145, 1.96034, 1.48933
Dipole moment mu (Debye): 0.0477
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3402
Electronic spatial extent r2 (Bohr^2): 1029.1275
Zero-point vibrational energy (Hartree): 0.208363
Internal energy at 0 K (Hartree): -351.181159
Internal energy at 298.15 K (Hartree): -351.173256
Enthalpy at 298.15 K (Hartree): -351.172311
Free energy at 298.15 K (Hartree): -351.212707
Heat capacity at 298.15 K (cal/mol K): 33.369
Atomization energy at 0 K (kcal/mol): -2231.666105001
Atomization energy at 298.15 K (kcal/mol): -2247.1492620671
Atomization enthalpy at 298.15 K (kcal/mol): -2260.189526596
Atomization free energy at 298.15 K (kcal/mol): -2075.7219608841