Molecule SMILES: N=C1OC=NC=N1
Rotational constants A, B, C (GHz): 6.13696, 3.00966, 2.01934
Dipole moment mu (Debye): 3.1519
Isotropic polarizability alpha (Bohr^3): 51.37
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 572.3677
Zero-point vibrational energy (Hartree): 0.068918
Internal energy at 0 K (Hartree): -355.516778
Internal energy at 298.15 K (Hartree): -355.511553
Enthalpy at 298.15 K (Hartree): -355.510609
Free energy at 298.15 K (Hartree): -355.54606
Heat capacity at 298.15 K (cal/mol K): 18.636
Atomization energy at 0 K (kcal/mol): -1041.339262829
Atomization energy at 298.15 K (kcal/mol): -1046.947938271
Atomization enthalpy at 298.15 K (kcal/mol): -1052.281137262
Atomization free energy at 298.15 K (kcal/mol): -974.587365445