Molecule SMILES: c1c(coc1NC=N)N
Rotational constants A, B, C (GHz): 3.78443, 1.06726, 0.83337
Dipole moment mu (Debye): 1.806
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1318.551
Zero-point vibrational energy (Hartree): 0.125849
Internal energy at 0 K (Hartree): -434.087813
Internal energy at 298.15 K (Hartree): -434.079349
Enthalpy at 298.15 K (Hartree): -434.078405
Free energy at 298.15 K (Hartree): -434.120995
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1591.28752292
Atomization energy at 298.15 K (kcal/mol): -1600.196268193
Atomization enthalpy at 298.15 K (kcal/mol): -1609.086188196
Atomization free energy at 298.15 K (kcal/mol): -1481.986750282