Molecule SMILES: CCC12CCC3C(O1)C23
Rotational constants A, B, C (GHz): 3.24282, 1.45652, 1.26682
Dipole moment mu (Debye): 1.5272
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1092.6124
Zero-point vibrational energy (Hartree): 0.18374
Internal energy at 0 K (Hartree): -387.069622
Internal energy at 298.15 K (Hartree): -387.061698
Enthalpy at 298.15 K (Hartree): -387.060754
Free energy at 298.15 K (Hartree): -387.10183
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -2025.342400819
Atomization energy at 298.15 K (kcal/mol): -2039.0346471991
Atomization enthalpy at 298.15 K (kcal/mol): -2050.889547227
Atomization free energy at 298.15 K (kcal/mol): -1882.9273507421