Molecule SMILES: CC(C)C12CC3C1CC23
Rotational constants A, B, C (GHz): 2.71792, 1.51679, 1.19261
Dipole moment mu (Debye): 0.2549
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3649
Electronic spatial extent r2 (Bohr^2): 1156.0898
Zero-point vibrational energy (Hartree): 0.205885
Internal energy at 0 K (Hartree): -351.088836
Internal energy at 298.15 K (Hartree): -351.080249
Enthalpy at 298.15 K (Hartree): -351.079305
Free energy at 298.15 K (Hartree): -351.121832
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -2173.7325915941
Atomization energy at 298.15 K (kcal/mol): -2188.7865325041
Atomization enthalpy at 298.15 K (kcal/mol): -2201.827424542
Atomization free energy at 298.15 K (kcal/mol): -2018.697080509