Molecule SMILES: OC1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.15786, 1.93347, 1.75309
Dipole moment mu (Debye): 1.5612
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 816.8512
Zero-point vibrational energy (Hartree): 0.154743
Internal energy at 0 K (Hartree): -347.676951
Internal energy at 298.15 K (Hartree): -347.670332
Enthalpy at 298.15 K (Hartree): -347.669387
Free energy at 298.15 K (Hartree): -347.70718
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1683.128485142
Atomization energy at 298.15 K (kcal/mol): -1694.973345026
Atomization enthalpy at 298.15 K (kcal/mol): -1705.049257039
Atomization free energy at 298.15 K (kcal/mol): -1561.9696749311