Molecule SMILES: N=COC1=NNC(=O)N1
Rotational constants A, B, C (GHz): 7.13102, 0.86912, 0.77618
Dipole moment mu (Debye): 2.488
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1346.8246
Zero-point vibrational energy (Hartree): 0.090153
Internal energy at 0 K (Hartree): -486.097603
Internal energy at 298.15 K (Hartree): -486.089522
Enthalpy at 298.15 K (Hartree): -486.088578
Free energy at 298.15 K (Hartree): -486.131322
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1312.493431837
Atomization energy at 298.15 K (kcal/mol): -1318.975599807
Atomization enthalpy at 298.15 K (kcal/mol): -1326.086531795
Atomization free energy at 298.15 K (kcal/mol): -1223.0219435991