Molecule SMILES: CNC(=O)c1ncno1
Rotational constants A, B, C (GHz): 4.67373, 1.07268, 0.87728
Dipole moment mu (Debye): 4.2451
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1246.8999
Zero-point vibrational energy (Hartree): 0.1018
Internal energy at 0 K (Hartree): -470.031503
Internal energy at 298.15 K (Hartree): -470.023381
Enthalpy at 298.15 K (Hartree): -470.022437
Free energy at 298.15 K (Hartree): -470.065336
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1419.619258281
Atomization energy at 298.15 K (kcal/mol): -1426.964878635
Atomization enthalpy at 298.15 K (kcal/mol): -1434.6688066281
Atomization free energy at 298.15 K (kcal/mol): -1323.841932102