Molecule SMILES: CC12C3CC4C(OC14)C23
Rotational constants A, B, C (GHz): 2.64342, 2.17542, 1.64977
Dipole moment mu (Debye): 1.8267
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 895.7325
Zero-point vibrational energy (Hartree): 0.162187
Internal energy at 0 K (Hartree): -385.870974
Internal energy at 298.15 K (Hartree): -385.864441
Enthalpy at 298.15 K (Hartree): -385.863496
Free energy at 298.15 K (Hartree): -385.901466
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1901.0316129011
Atomization energy at 298.15 K (kcal/mol): -1913.8196188121
Atomization enthalpy at 298.15 K (kcal/mol): -1924.487899321
Atomization free energy at 298.15 K (kcal/mol): -1770.9107191521