Molecule SMILES: C1C=CC23OC(C=C2)C13
Rotational constants A, B, C (GHz): 3.36718, 1.76397, 1.67918
Dipole moment mu (Debye): 2.1769
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 873.71
Zero-point vibrational energy (Hartree): 0.137848
Internal energy at 0 K (Hartree): -384.606134
Internal energy at 298.15 K (Hartree): -384.599962
Enthalpy at 298.15 K (Hartree): -384.599018
Free energy at 298.15 K (Hartree): -384.63616
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1735.184749255
Atomization energy at 298.15 K (kcal/mol): -1746.4221804271
Atomization enthalpy at 298.15 K (kcal/mol): -1755.905096435
Atomization free energy at 298.15 K (kcal/mol): -1618.1423980841