Molecule SMILES: CC1C2C3CC(C)C2C13
Rotational constants A, B, C (GHz): 4.14747, 1.16616, 1.08602
Dipole moment mu (Debye): 0.0706
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): 0.097
HOMO-LUMO gap (Hartree): 0.3795
Electronic spatial extent r2 (Bohr^2): 1246.5736
Zero-point vibrational energy (Hartree): 0.207607
Internal energy at 0 K (Hartree): -351.130787
Internal energy at 298.15 K (Hartree): -351.122641
Enthalpy at 298.15 K (Hartree): -351.121697
Free energy at 298.15 K (Hartree): -351.162997
Heat capacity at 298.15 K (cal/mol K): 33.208
Atomization energy at 0 K (kcal/mol): -2200.057221653
Atomization energy at 298.15 K (kcal/mol): -2215.3878940321
Atomization enthalpy at 298.15 K (kcal/mol): -2228.42878607
Atomization free energy at 298.15 K (kcal/mol): -2044.5284884941