Molecule SMILES: CN1C(=N)OC(O)=C1N
Rotational constants A, B, C (GHz): 2.3972, 1.68861, 1.00243
Dipole moment mu (Debye): 3.5483
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1127.1771
Zero-point vibrational energy (Hartree): 0.123835
Internal energy at 0 K (Hartree): -471.214416
Internal energy at 298.15 K (Hartree): -471.205089
Enthalpy at 298.15 K (Hartree): -471.204145
Free energy at 298.15 K (Hartree): -471.248555
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -1534.056192084
Atomization energy at 298.15 K (kcal/mol): -1542.422769581
Atomization enthalpy at 298.15 K (kcal/mol): -1551.312689584
Atomization free energy at 298.15 K (kcal/mol): -1425.099921887