Molecule SMILES: C1C2CC3CCCC13O2
Rotational constants A, B, C (GHz): 3.06274, 1.69807, 1.38823
Dipole moment mu (Debye): 1.6882
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1006.1184
Zero-point vibrational energy (Hartree): 0.18639
Internal energy at 0 K (Hartree): -387.0791
Internal energy at 298.15 K (Hartree): -387.072081
Enthalpy at 298.15 K (Hartree): -387.071137
Free energy at 298.15 K (Hartree): -387.110458
Heat capacity at 298.15 K (cal/mol K): 29.53
Atomization energy at 0 K (kcal/mol): -2031.289931121
Atomization energy at 298.15 K (kcal/mol): -2045.5500731461
Atomization enthalpy at 298.15 K (kcal/mol): -2057.404973174
Atomization free energy at 298.15 K (kcal/mol): -1888.3414983941