Molecule SMILES: CC1CC2(C)C3CC2C13
Rotational constants A, B, C (GHz): 2.84049, 1.56597, 1.23243
Dipole moment mu (Debye): 0.1645
Isotropic polarizability alpha (Bohr^3): 89.39
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3723
Electronic spatial extent r2 (Bohr^2): 1131.196
Zero-point vibrational energy (Hartree): 0.207426
Internal energy at 0 K (Hartree): -351.13357
Internal energy at 298.15 K (Hartree): -351.125458
Enthalpy at 298.15 K (Hartree): -351.124514
Free energy at 298.15 K (Hartree): -351.1656
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -2201.8035792001
Atomization energy at 298.15 K (kcal/mol): -2217.1555868851
Atomization enthalpy at 298.15 K (kcal/mol): -2230.196478923
Atomization free energy at 298.15 K (kcal/mol): -2046.161894421