Molecule SMILES: CC1CC2C3CC2(C)C13
Rotational constants A, B, C (GHz): 2.57443, 1.60654, 1.36807
Dipole moment mu (Debye): 0.1666
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3619
Electronic spatial extent r2 (Bohr^2): 1096.1864
Zero-point vibrational energy (Hartree): 0.207305
Internal energy at 0 K (Hartree): -351.136176
Internal energy at 298.15 K (Hartree): -351.127939
Enthalpy at 298.15 K (Hartree): -351.126995
Free energy at 298.15 K (Hartree): -351.168329
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -2203.438867654
Atomization energy at 298.15 K (kcal/mol): -2218.7124367141
Atomization enthalpy at 298.15 K (kcal/mol): -2231.753328752
Atomization free energy at 298.15 K (kcal/mol): -2047.8743664821