Molecule SMILES: OC1C2C3CC4C(C23)C14
Rotational constants A, B, C (GHz): 2.64811, 1.93052, 1.78981
Dipole moment mu (Debye): 1.8227
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 885.7719
Zero-point vibrational energy (Hartree): 0.16314
Internal energy at 0 K (Hartree): -385.888649
Internal energy at 298.15 K (Hartree): -385.882041
Enthalpy at 298.15 K (Hartree): -385.881097
Free energy at 298.15 K (Hartree): -385.919252
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1912.122834476
Atomization energy at 298.15 K (kcal/mol): -1924.8637772121
Atomization enthalpy at 298.15 K (kcal/mol): -1935.53268523
Atomization free energy at 298.15 K (kcal/mol): -1782.071594226