Molecule SMILES: C1C2C3OC4C3C1=CC24
Rotational constants A, B, C (GHz): 3.43668, 2.19661, 1.94831
Dipole moment mu (Debye): 1.3775
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): -0.0783
HOMO-LUMO gap (Hartree): 0.1145
Electronic spatial extent r2 (Bohr^2): 771.9737
Zero-point vibrational energy (Hartree): 0.138486
Internal energy at 0 K (Hartree): -384.545107
Internal energy at 298.15 K (Hartree): -384.539579
Enthalpy at 298.15 K (Hartree): -384.538635
Free energy at 298.15 K (Hartree): -384.57446
Heat capacity at 298.15 K (cal/mol K): 24.968
Atomization energy at 0 K (kcal/mol): -1696.889757512
Atomization energy at 298.15 K (kcal/mol): -1708.53130448
Atomization enthalpy at 298.15 K (kcal/mol): -1718.014220488
Atomization free energy at 298.15 K (kcal/mol): -1579.425092784