Molecule SMILES: NC1=NC(OC=N)=CN1
Rotational constants A, B, C (GHz): 4.69698, 0.94615, 0.78877
Dipole moment mu (Debye): 5.6602
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1366.6523
Zero-point vibrational energy (Hartree): 0.114097
Internal energy at 0 K (Hartree): -450.157793
Internal energy at 298.15 K (Hartree): -450.149291
Enthalpy at 298.15 K (Hartree): -450.148347
Free energy at 298.15 K (Hartree): -450.19222
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1486.596431396
Atomization energy at 298.15 K (kcal/mol): -1494.592151074
Atomization enthalpy at 298.15 K (kcal/mol): -1502.889075072
Atomization free energy at 298.15 K (kcal/mol): -1384.45428143