Molecule SMILES: c1c(ocn1)C(=N)N
Rotational constants A, B, C (GHz): 5.16448, 1.65619, 1.25507
Dipole moment mu (Debye): 3.9111
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 890.8772
Zero-point vibrational energy (Hartree): 0.097747
Internal energy at 0 K (Hartree): -394.817698
Internal energy at 298.15 K (Hartree): -394.810904
Enthalpy at 298.15 K (Hartree): -394.80996
Free energy at 298.15 K (Hartree): -394.848945
Heat capacity at 298.15 K (cal/mol K): 25.153
Atomization energy at 0 K (kcal/mol): -1325.978600247
Atomization energy at 298.15 K (kcal/mol): -1333.268999809
Atomization enthalpy at 298.15 K (kcal/mol): -1340.380559306
Atomization free energy at 298.15 K (kcal/mol): -1237.961677871