Molecule SMILES: CC12CC3CC(CC13)C2
Rotational constants A, B, C (GHz): 2.68585, 1.81153, 1.57613
Dipole moment mu (Debye): 0.1373
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3516
Electronic spatial extent r2 (Bohr^2): 999.367
Zero-point vibrational energy (Hartree): 0.209775
Internal energy at 0 K (Hartree): -351.181445
Internal energy at 298.15 K (Hartree): -351.174267
Enthalpy at 298.15 K (Hartree): -351.173323
Free energy at 298.15 K (Hartree): -351.212295
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -2231.845572575
Atomization energy at 298.15 K (kcal/mol): -2247.7836736661
Atomization enthalpy at 298.15 K (kcal/mol): -2260.824565704
Atomization free energy at 298.15 K (kcal/mol): -2075.463427176