Molecule SMILES: N=C1CNC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.01344, 1.52956, 1.04288
Dipole moment mu (Debye): 2.4806
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1063.4531
Zero-point vibrational energy (Hartree): 0.102861
Internal energy at 0 K (Hartree): -470.049276
Internal energy at 298.15 K (Hartree): -470.04175
Enthalpy at 298.15 K (Hartree): -470.040806
Free energy at 298.15 K (Hartree): -470.081813
Heat capacity at 298.15 K (cal/mol K): 27.828
Atomization energy at 0 K (kcal/mol): -1430.771975738
Atomization energy at 298.15 K (kcal/mol): -1438.491591456
Atomization enthalpy at 298.15 K (kcal/mol): -1446.195519449
Atomization free energy at 298.15 K (kcal/mol): -1334.181397895