Molecule SMILES: CC1(C)CC2CC3C2C13
Rotational constants A, B, C (GHz): 2.82461, 1.50943, 1.48707
Dipole moment mu (Debye): 0.2598
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1064.6426
Zero-point vibrational energy (Hartree): 0.207564
Internal energy at 0 K (Hartree): -351.144986
Internal energy at 298.15 K (Hartree): -351.136947
Enthalpy at 298.15 K (Hartree): -351.136002
Free energy at 298.15 K (Hartree): -351.176728
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -2208.9672219441
Atomization energy at 298.15 K (kcal/mol): -2224.3650377861
Atomization enthalpy at 298.15 K (kcal/mol): -2237.405302315
Atomization free energy at 298.15 K (kcal/mol): -2053.1448145731