Molecule SMILES: CC1(C)C2C3CC3C12C
Rotational constants A, B, C (GHz): 2.3356, 1.6654, 1.26665
Dipole moment mu (Debye): 0.2688
Isotropic polarizability alpha (Bohr^3): 89.67
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1136.8442
Zero-point vibrational energy (Hartree): 0.204816
Internal energy at 0 K (Hartree): -351.082557
Internal energy at 298.15 K (Hartree): -351.073416
Enthalpy at 298.15 K (Hartree): -351.072472
Free energy at 298.15 K (Hartree): -351.115354
Heat capacity at 298.15 K (cal/mol K): 36.957
Atomization energy at 0 K (kcal/mol): -2169.7924625831
Atomization energy at 298.15 K (kcal/mol): -2184.4987635071
Atomization enthalpy at 298.15 K (kcal/mol): -2197.539655545
Atomization free energy at 298.15 K (kcal/mol): -2014.6320772071