Molecule SMILES: Cc1cocc1COC
Rotational constants A, B, C (GHz): 3.09507, 1.02452, 0.781
Dipole moment mu (Debye): 1.9827
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1462.825
Zero-point vibrational energy (Hartree): 0.158234
Internal energy at 0 K (Hartree): -423.045147
Internal energy at 298.15 K (Hartree): -423.035733
Enthalpy at 298.15 K (Hartree): -423.034788
Free energy at 298.15 K (Hartree): -423.080241
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1873.650885195
Atomization energy at 298.15 K (kcal/mol): -1884.630410168
Atomization enthalpy at 298.15 K (kcal/mol): -1895.298690677
Atomization free energy at 298.15 K (kcal/mol): -1746.1617641921