Molecule SMILES: OC1CCC2C3CC2C13
Rotational constants A, B, C (GHz): 2.83903, 1.6482, 1.33369
Dipole moment mu (Debye): 1.6085
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1035.1966
Zero-point vibrational energy (Hartree): 0.186008
Internal energy at 0 K (Hartree): -387.054507
Internal energy at 298.15 K (Hartree): -387.0472
Enthalpy at 298.15 K (Hartree): -387.046256
Free energy at 298.15 K (Hartree): -387.085888
Heat capacity at 298.15 K (cal/mol K): 30.499
Atomization energy at 0 K (kcal/mol): -2015.8576022841
Atomization energy at 298.15 K (kcal/mol): -2029.937021717
Atomization enthalpy at 298.15 K (kcal/mol): -2041.791921745
Atomization free energy at 298.15 K (kcal/mol): -1872.923602264