Molecule SMILES: C1C2C3C1C21OCC=C31
Rotational constants A, B, C (GHz): 4.16108, 1.64095, 1.38227
Dipole moment mu (Debye): 1.2016
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 940.758
Zero-point vibrational energy (Hartree): 0.137444
Internal energy at 0 K (Hartree): -384.577457
Internal energy at 298.15 K (Hartree): -384.571092
Enthalpy at 298.15 K (Hartree): -384.570148
Free energy at 298.15 K (Hartree): -384.607942
Heat capacity at 298.15 K (cal/mol K): 26.548
Atomization energy at 0 K (kcal/mol): -1717.189673662
Atomization energy at 298.15 K (kcal/mol): -1728.3059955971
Atomization enthalpy at 298.15 K (kcal/mol): -1737.788911605
Atomization free energy at 298.15 K (kcal/mol): -1600.435349122