Molecule SMILES: C(c1nc(no1)CO)N
Rotational constants A, B, C (GHz): 3.23559, 1.05244, 0.82896
Dipole moment mu (Debye): 3.0236
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1351.6349
Zero-point vibrational energy (Hartree): 0.124861
Internal energy at 0 K (Hartree): -471.192081
Internal energy at 298.15 K (Hartree): -471.183209
Enthalpy at 298.15 K (Hartree): -471.182265
Free energy at 298.15 K (Hartree): -471.226938
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -1520.040778569
Atomization energy at 298.15 K (kcal/mol): -1528.692872661
Atomization enthalpy at 298.15 K (kcal/mol): -1537.582792664
Atomization free energy at 298.15 K (kcal/mol): -1411.535059834