Molecule SMILES: C1COc2c(onn2)N1
Rotational constants A, B, C (GHz): 3.57401, 1.67427, 1.17978
Dipole moment mu (Debye): 6.1826
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 960.0622
Zero-point vibrational energy (Hartree): 0.102549
Internal energy at 0 K (Hartree): -469.969425
Internal energy at 298.15 K (Hartree): -469.962445
Enthalpy at 298.15 K (Hartree): -469.961501
Free energy at 298.15 K (Hartree): -470.000839
Heat capacity at 298.15 K (cal/mol K): 26.506
Atomization energy at 0 K (kcal/mol): -1380.6647545791
Atomization energy at 298.15 K (kcal/mol): -1388.726990211
Atomization enthalpy at 298.15 K (kcal/mol): -1396.430918204
Atomization free energy at 298.15 K (kcal/mol): -1283.369484129