Molecule SMILES: c1(c(oc(n1)N)N)N
Rotational constants A, B, C (GHz): 3.62449, 1.8716, 1.24586
Dipole moment mu (Debye): 1.7704
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 917.2344
Zero-point vibrational energy (Hartree): 0.10947
Internal energy at 0 K (Hartree): -412.070355
Internal energy at 298.15 K (Hartree): -412.062747
Enthalpy at 298.15 K (Hartree): -412.061803
Free energy at 298.15 K (Hartree): -412.101644
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -1335.576350402
Atomization energy at 298.15 K (kcal/mol): -1343.243882873
Atomization enthalpy at 298.15 K (kcal/mol): -1350.948438375
Atomization free energy at 298.15 K (kcal/mol): -1240.592195599