Molecule SMILES: C1C2CCC3CC2C13
Rotational constants A, B, C (GHz): 2.89332, 2.80626, 2.25057
Dipole moment mu (Debye): 0.0341
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 754.8353
Zero-point vibrational energy (Hartree): 0.181809
Internal energy at 0 K (Hartree): -311.854645
Internal energy at 298.15 K (Hartree): -311.848811
Enthalpy at 298.15 K (Hartree): -311.847867
Free energy at 298.15 K (Hartree): -311.884003
Heat capacity at 298.15 K (cal/mol K): 25.812
Atomization energy at 0 K (kcal/mol): -1930.966302237
Atomization energy at 298.15 K (kcal/mol): -1945.0814896831
Atomization enthalpy at 298.15 K (kcal/mol): -1956.344021215
Atomization free energy at 298.15 K (kcal/mol): -1796.1459935871