Molecule SMILES: NC1=CNC(OC=N)=N1
Rotational constants A, B, C (GHz): 4.65821, 0.95374, 0.79261
Dipole moment mu (Debye): 2.5699
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1363.3516
Zero-point vibrational energy (Hartree): 0.114
Internal energy at 0 K (Hartree): -450.157181
Internal energy at 298.15 K (Hartree): -450.148688
Enthalpy at 298.15 K (Hartree): -450.147744
Free energy at 298.15 K (Hartree): -450.190922
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1486.212395888
Atomization energy at 298.15 K (kcal/mol): -1494.213763147
Atomization enthalpy at 298.15 K (kcal/mol): -1502.510687145
Atomization free energy at 298.15 K (kcal/mol): -1383.639774748