Molecule SMILES: C1C=CC23OC2C=CC13
Rotational constants A, B, C (GHz): 3.06112, 1.89246, 1.35413
Dipole moment mu (Debye): 2.0611
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 940.3476
Zero-point vibrational energy (Hartree): 0.138188
Internal energy at 0 K (Hartree): -384.686525
Internal energy at 298.15 K (Hartree): -384.68002
Enthalpy at 298.15 K (Hartree): -384.679075
Free energy at 298.15 K (Hartree): -384.717131
Heat capacity at 298.15 K (cal/mol K): 27.13
Atomization energy at 0 K (kcal/mol): -1785.6308252741
Atomization energy at 298.15 K (kcal/mol): -1796.6592959491
Atomization enthalpy at 298.15 K (kcal/mol): -1806.141584448
Atomization free energy at 298.15 K (kcal/mol): -1668.952429323