Molecule SMILES: N=C1NC(=O)NN=C1
Rotational constants A, B, C (GHz): 3.93016, 2.05448, 1.34919
Dipole moment mu (Debye): 2.3076
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 820.6481
Zero-point vibrational energy (Hartree): 0.087208
Internal energy at 0 K (Hartree): -410.883197
Internal energy at 298.15 K (Hartree): -410.876928
Enthalpy at 298.15 K (Hartree): -410.875984
Free energy at 298.15 K (Hartree): -410.91377
Heat capacity at 298.15 K (cal/mol K): 23.509
Atomization energy at 0 K (kcal/mol): -1218.475640894
Atomization energy at 298.15 K (kcal/mol): -1225.206302428
Atomization enthalpy at 298.15 K (kcal/mol): -1231.72486592
Atomization free energy at 298.15 K (kcal/mol): -1136.413151419