Molecule SMILES: C1CC23CC4C(C2)C4C13
Rotational constants A, B, C (GHz): 3.18771, 1.79424, 1.67475
Dipole moment mu (Debye): 0.0614
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3448
Electronic spatial extent r2 (Bohr^2): 926.6002
Zero-point vibrational energy (Hartree): 0.187496
Internal energy at 0 K (Hartree): -349.929719
Internal energy at 298.15 K (Hartree): -349.923507
Enthalpy at 298.15 K (Hartree): -349.922563
Free energy at 298.15 K (Hartree): -349.959687
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -2074.227861955
Atomization energy at 298.15 K (kcal/mol): -2088.995031252
Atomization enthalpy at 298.15 K (kcal/mol): -2100.84993128
Atomization free energy at 298.15 K (kcal/mol): -1930.66321539