Molecule SMILES: CN1C2C(O)C2(O)C1=N
Rotational constants A, B, C (GHz): 2.14998, 1.73984, 1.31408
Dipole moment mu (Debye): 1.4875
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1032.5569
Zero-point vibrational energy (Hartree): 0.13428
Internal energy at 0 K (Hartree): -455.092356
Internal energy at 298.15 K (Hartree): -455.083242
Enthalpy at 298.15 K (Hartree): -455.082298
Free energy at 298.15 K (Hartree): -455.12582
Heat capacity at 298.15 K (cal/mol K): 33.643
Atomization energy at 0 K (kcal/mol): -1606.066614888
Atomization energy at 298.15 K (kcal/mol): -1615.456032055
Atomization enthalpy at 298.15 K (kcal/mol): -1624.938948063
Atomization free energy at 298.15 K (kcal/mol): -1490.309402149