Molecule SMILES: COC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 6.33628, 1.34829, 1.12737
Dipole moment mu (Debye): 3.2916
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1019.0085
Zero-point vibrational energy (Hartree): 0.119977
Internal energy at 0 K (Hartree): -396.007948
Internal energy at 298.15 K (Hartree): -396.000219
Enthalpy at 298.15 K (Hartree): -395.999275
Free energy at 298.15 K (Hartree): -396.040341
Heat capacity at 298.15 K (cal/mol K): 27.501
Atomization energy at 0 K (kcal/mol): -1445.019567583
Atomization energy at 298.15 K (kcal/mol): -1453.5003517181
Atomization enthalpy at 298.15 K (kcal/mol): -1461.797903225
Atomization free energy at 298.15 K (kcal/mol): -1344.350808749