Molecule SMILES: CC1CC2(C)C3CC3C12
Rotational constants A, B, C (GHz): 2.32336, 1.7292, 1.26942
Dipole moment mu (Debye): 0.2473
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1123.9641
Zero-point vibrational energy (Hartree): 0.206138
Internal energy at 0 K (Hartree): -351.109675
Internal energy at 298.15 K (Hartree): -351.101097
Enthalpy at 298.15 K (Hartree): -351.100153
Free energy at 298.15 K (Hartree): -351.142042
Heat capacity at 298.15 K (cal/mol K): 35.02
Atomization energy at 0 K (kcal/mol): -2186.809251645
Atomization energy at 298.15 K (kcal/mol): -2201.8688401361
Atomization enthalpy at 298.15 K (kcal/mol): -2214.909732174
Atomization free energy at 298.15 K (kcal/mol): -2031.3790373991