Molecule SMILES: N=C1ON=NC(=N1)C#N
Rotational constants A, B, C (GHz): 3.82687, 1.30412, 0.9755
Dipole moment mu (Debye): 2.4391
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.3033
LUMO energy (Hartree): -0.1578
HOMO-LUMO gap (Hartree): 0.1455
Electronic spatial extent r2 (Bohr^2): 1064.8265
Zero-point vibrational energy (Hartree): 0.052846
Internal energy at 0 K (Hartree): -463.723622
Internal energy at 298.15 K (Hartree): -463.716409
Enthalpy at 298.15 K (Hartree): -463.715465
Free energy at 298.15 K (Hartree): -463.756379
Heat capacity at 298.15 K (cal/mol K): 25.132
Atomization energy at 0 K (kcal/mol): -1066.231289841
Atomization energy at 298.15 K (kcal/mol): -1070.592477391
Atomization enthalpy at 298.15 K (kcal/mol): -1075.924421364
Atomization free energy at 298.15 K (kcal/mol): -996.160497356