Molecule SMILES: C1OC23C=CC4C(C24)C13
Rotational constants A, B, C (GHz): 3.47249, 1.97246, 1.57662
Dipole moment mu (Debye): 1.7554
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 859.7105
Zero-point vibrational energy (Hartree): 0.138185
Internal energy at 0 K (Hartree): -384.624478
Internal energy at 298.15 K (Hartree): -384.618431
Enthalpy at 298.15 K (Hartree): -384.617487
Free energy at 298.15 K (Hartree): -384.654419
Heat capacity at 298.15 K (cal/mol K): 26.271
Atomization energy at 0 K (kcal/mol): -1746.6957743511
Atomization energy at 298.15 K (kcal/mol): -1758.0116441481
Atomization enthalpy at 298.15 K (kcal/mol): -1767.494560156
Atomization free energy at 298.15 K (kcal/mol): -1629.600084915