Molecule SMILES: C1CC23CC(C2)CCC13
Rotational constants A, B, C (GHz): 2.72078, 1.7815, 1.36187
Dipole moment mu (Debye): 0.1431
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3474
Electronic spatial extent r2 (Bohr^2): 1046.7353
Zero-point vibrational energy (Hartree): 0.210028
Internal energy at 0 K (Hartree): -351.14396
Internal energy at 298.15 K (Hartree): -351.136801
Enthalpy at 298.15 K (Hartree): -351.135857
Free energy at 298.15 K (Hartree): -351.174909
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -2208.32339771
Atomization energy at 298.15 K (kcal/mol): -2224.2734214721
Atomization enthalpy at 298.15 K (kcal/mol): -2237.31431351
Atomization free energy at 298.15 K (kcal/mol): -2052.0033757021