Molecule SMILES: C1COc2c(nn[nH]2)N1
Rotational constants A, B, C (GHz): 3.57488, 1.66116, 1.17392
Dipole moment mu (Debye): 5.0478
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 977.0225
Zero-point vibrational energy (Hartree): 0.116935
Internal energy at 0 K (Hartree): -450.109038
Internal energy at 298.15 K (Hartree): -450.102427
Enthalpy at 298.15 K (Hartree): -450.101483
Free energy at 298.15 K (Hartree): -450.139996
Heat capacity at 298.15 K (cal/mol K): 26.097
Atomization energy at 0 K (kcal/mol): -1456.002230101
Atomization energy at 298.15 K (kcal/mol): -1465.184569298
Atomization enthalpy at 298.15 K (kcal/mol): -1473.481493296
Atomization free energy at 298.15 K (kcal/mol): -1351.6832514141