Molecule SMILES: NC1=NC(=N)OC=C1
Rotational constants A, B, C (GHz): 3.93756, 2.02622, 1.33821
Dipole moment mu (Debye): 5.7651
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 847.7575
Zero-point vibrational energy (Hartree): 0.097315
Internal energy at 0 K (Hartree): -394.821424
Internal energy at 298.15 K (Hartree): -394.81461
Enthalpy at 298.15 K (Hartree): -394.813666
Free energy at 298.15 K (Hartree): -394.852382
Heat capacity at 298.15 K (cal/mol K): 25.805
Atomization energy at 0 K (kcal/mol): -1328.316698781
Atomization energy at 298.15 K (kcal/mol): -1335.594548163
Atomization enthalpy at 298.15 K (kcal/mol): -1342.70610766
Atomization free energy at 298.15 K (kcal/mol): -1240.118426304