Molecule SMILES: CC1C2CC3CC2(C)C13
Rotational constants A, B, C (GHz): 2.62372, 1.68699, 1.34507
Dipole moment mu (Debye): 0.1869
Isotropic polarizability alpha (Bohr^3): 89.16
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3527
Electronic spatial extent r2 (Bohr^2): 1087.5197
Zero-point vibrational energy (Hartree): 0.207702
Internal energy at 0 K (Hartree): -351.136057
Internal energy at 298.15 K (Hartree): -351.128033
Enthalpy at 298.15 K (Hartree): -351.127089
Free energy at 298.15 K (Hartree): -351.167901
Heat capacity at 298.15 K (cal/mol K): 33.38
Atomization energy at 0 K (kcal/mol): -2203.364194083
Atomization energy at 298.15 K (kcal/mol): -2218.7714225601
Atomization enthalpy at 298.15 K (kcal/mol): -2231.812314598
Atomization free energy at 298.15 K (kcal/mol): -2047.60579263