Molecule SMILES: CC12CC3(C)C(CC13)C2
Rotational constants A, B, C (GHz): 2.76597, 1.6292, 1.39282
Dipole moment mu (Debye): 0.0993
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3503
Electronic spatial extent r2 (Bohr^2): 1076.5807
Zero-point vibrational energy (Hartree): 0.207193
Internal energy at 0 K (Hartree): -351.141256
Internal energy at 298.15 K (Hartree): -351.133189
Enthalpy at 298.15 K (Hartree): -351.132245
Free energy at 298.15 K (Hartree): -351.172953
Heat capacity at 298.15 K (cal/mol K): 33.849
Atomization energy at 0 K (kcal/mol): -2206.626613374
Atomization energy at 298.15 K (kcal/mol): -2222.0068589641
Atomization enthalpy at 298.15 K (kcal/mol): -2235.047751002
Atomization free energy at 298.15 K (kcal/mol): -2050.7759680981