Molecule SMILES: NC1=CN(C=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.70063, 1.40489, 0.9268
Dipole moment mu (Debye): 5.9461
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.1896
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1179.9872
Zero-point vibrational energy (Hartree): 0.114218
Internal energy at 0 K (Hartree): -450.170788
Internal energy at 298.15 K (Hartree): -450.162619
Enthalpy at 298.15 K (Hartree): -450.161674
Free energy at 298.15 K (Hartree): -450.203386
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1494.750910851
Atomization energy at 298.15 K (kcal/mol): -1502.955591026
Atomization enthalpy at 298.15 K (kcal/mol): -1511.251887515
Atomization free energy at 298.15 K (kcal/mol): -1391.461046924