Molecule SMILES: Cc1c(coc1N)OC
Rotational constants A, B, C (GHz): 3.12041, 1.24154, 0.89947
Dipole moment mu (Debye): 1.1055
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1281.5656
Zero-point vibrational energy (Hartree): 0.146395
Internal energy at 0 K (Hartree): -439.102932
Internal energy at 298.15 K (Hartree): -439.093111
Enthalpy at 298.15 K (Hartree): -439.092166
Free energy at 298.15 K (Hartree): -439.137992
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1761.3073214161
Atomization energy at 298.15 K (kcal/mol): -1771.1422699731
Atomization enthalpy at 298.15 K (kcal/mol): -1781.2175544771
Atomization free energy at 298.15 K (kcal/mol): -1640.174239074