Molecule SMILES: C1C=CC2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.49407, 2.01238, 1.52459
Dipole moment mu (Debye): 1.8214
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 863.1716
Zero-point vibrational energy (Hartree): 0.138148
Internal energy at 0 K (Hartree): -384.601623
Internal energy at 298.15 K (Hartree): -384.595699
Enthalpy at 298.15 K (Hartree): -384.594755
Free energy at 298.15 K (Hartree): -384.631457
Heat capacity at 298.15 K (cal/mol K): 25.922
Atomization energy at 0 K (kcal/mol): -1732.3540561561
Atomization energy at 298.15 K (kcal/mol): -1743.7471095601
Atomization enthalpy at 298.15 K (kcal/mol): -1753.230025568
Atomization free energy at 298.15 K (kcal/mol): -1615.1912232571