Molecule SMILES: N=C1NC(=N)C2CC1O2
Rotational constants A, B, C (GHz): 2.66418, 1.8345, 1.29021
Dipole moment mu (Debye): 2.1989
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 970.2675
Zero-point vibrational energy (Hartree): 0.127594
Internal energy at 0 K (Hartree): -434.066441
Internal energy at 298.15 K (Hartree): -434.059521
Enthalpy at 298.15 K (Hartree): -434.058576
Free energy at 298.15 K (Hartree): -434.097706
Heat capacity at 298.15 K (cal/mol K): 27.685
Atomization energy at 0 K (kcal/mol): -1577.876400572
Atomization energy at 298.15 K (kcal/mol): -1587.754019741
Atomization enthalpy at 298.15 K (kcal/mol): -1596.643312235
Atomization free energy at 298.15 K (kcal/mol): -1467.372693181