Molecule SMILES: C1CC23OCC2CC=C13
Rotational constants A, B, C (GHz): 2.58791, 1.98781, 1.35158
Dipole moment mu (Debye): 1.7383
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 988.5273
Zero-point vibrational energy (Hartree): 0.161154
Internal energy at 0 K (Hartree): -385.854437
Internal energy at 298.15 K (Hartree): -385.847285
Enthalpy at 298.15 K (Hartree): -385.846341
Free energy at 298.15 K (Hartree): -385.885881
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1890.6544965681
Atomization energy at 298.15 K (kcal/mol): -1903.054074408
Atomization enthalpy at 298.15 K (kcal/mol): -1913.722982426
Atomization free energy at 298.15 K (kcal/mol): -1761.130991387