Molecule SMILES: Cc1ccoc1COC
Rotational constants A, B, C (GHz): 2.96254, 1.07882, 0.84139
Dipole moment mu (Debye): 1.1884
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1406.8482
Zero-point vibrational energy (Hartree): 0.158213
Internal energy at 0 K (Hartree): -423.047137
Internal energy at 298.15 K (Hartree): -423.037732
Enthalpy at 298.15 K (Hartree): -423.036788
Free energy at 298.15 K (Hartree): -423.082439
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1874.8996281051
Atomization energy at 298.15 K (kcal/mol): -1885.8848006591
Atomization enthalpy at 298.15 K (kcal/mol): -1896.553708677
Atomization free energy at 298.15 K (kcal/mol): -1747.5410289741