Molecule SMILES: CC1(C)C2CC3CC3C12
Rotational constants A, B, C (GHz): 2.96732, 1.35727, 1.28587
Dipole moment mu (Debye): 0.1865
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1147.4233
Zero-point vibrational energy (Hartree): 0.207216
Internal energy at 0 K (Hartree): -351.136054
Internal energy at 298.15 K (Hartree): -351.127606
Enthalpy at 298.15 K (Hartree): -351.126662
Free energy at 298.15 K (Hartree): -351.16832
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -2203.362311556
Atomization energy at 298.15 K (kcal/mol): -2218.5034762171
Atomization enthalpy at 298.15 K (kcal/mol): -2231.544368255
Atomization free energy at 298.15 K (kcal/mol): -2047.8687189011