Molecule SMILES: c1ccc2c(c1)COC2
Rotational constants A, B, C (GHz): 3.72304, 1.50061, 1.0847
Dipole moment mu (Debye): 1.4168
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1070.9684
Zero-point vibrational energy (Hartree): 0.139592
Internal energy at 0 K (Hartree): -384.762405
Internal energy at 298.15 K (Hartree): -384.755519
Enthalpy at 298.15 K (Hartree): -384.754574
Free energy at 298.15 K (Hartree): -384.794251
Heat capacity at 298.15 K (cal/mol K): 26.76
Atomization energy at 0 K (kcal/mol): -1833.2462081941
Atomization energy at 298.15 K (kcal/mol): -1844.03559794
Atomization enthalpy at 298.15 K (kcal/mol): -1853.517886439
Atomization free energy at 298.15 K (kcal/mol): -1717.345923403