Molecule SMILES: CC1C2C3CC2(C)C13C
Rotational constants A, B, C (GHz): 2.35033, 1.50036, 1.41928
Dipole moment mu (Debye): 0.2827
Isotropic polarizability alpha (Bohr^3): 90.53
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3599
Electronic spatial extent r2 (Bohr^2): 1132.4961
Zero-point vibrational energy (Hartree): 0.204486
Internal energy at 0 K (Hartree): -351.101761
Internal energy at 298.15 K (Hartree): -351.092584
Enthalpy at 298.15 K (Hartree): -351.09164
Free energy at 298.15 K (Hartree): -351.134729
Heat capacity at 298.15 K (cal/mol K): 36.239
Atomization energy at 0 K (kcal/mol): -2181.8431454191
Atomization energy at 298.15 K (kcal/mol): -2196.5268560191
Atomization enthalpy at 298.15 K (kcal/mol): -2209.567748057
Atomization free energy at 298.15 K (kcal/mol): -2026.7900640821