Molecule SMILES: CC1(C)C2C3CC2(C)C13
Rotational constants A, B, C (GHz): 2.71667, 1.61665, 1.18502
Dipole moment mu (Debye): 0.1949
Isotropic polarizability alpha (Bohr^3): 90.65
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.3709
Electronic spatial extent r2 (Bohr^2): 1149.0343
Zero-point vibrational energy (Hartree): 0.20441
Internal energy at 0 K (Hartree): -351.092482
Internal energy at 298.15 K (Hartree): -351.083401
Enthalpy at 298.15 K (Hartree): -351.082457
Free energy at 298.15 K (Hartree): -351.125493
Heat capacity at 298.15 K (cal/mol K): 36.159
Atomization energy at 0 K (kcal/mol): -2176.0204894081
Atomization energy at 298.15 K (kcal/mol): -2190.7644408721
Atomization enthalpy at 298.15 K (kcal/mol): -2203.80533291
Atomization free energy at 298.15 K (kcal/mol): -2020.9943909581