Molecule SMILES: C1COc2c1c(n[nH]2)N
Rotational constants A, B, C (GHz): 3.32513, 1.52906, 1.06401
Dipole moment mu (Debye): 2.3287
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1073.9593
Zero-point vibrational energy (Hartree): 0.127905
Internal energy at 0 K (Hartree): -434.073762
Internal energy at 298.15 K (Hartree): -434.066068
Enthalpy at 298.15 K (Hartree): -434.065124
Free energy at 298.15 K (Hartree): -434.10601
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1582.470393961
Atomization energy at 298.15 K (kcal/mol): -1591.862321164
Atomization enthalpy at 298.15 K (kcal/mol): -1600.752241167
Atomization free energy at 298.15 K (kcal/mol): -1472.583527917