Molecule SMILES: c1(c(oc(n1)O)N)N
Rotational constants A, B, C (GHz): 3.64953, 1.88113, 1.25154
Dipole moment mu (Debye): 1.2754
Isotropic polarizability alpha (Bohr^3): 57.12
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 894.3733
Zero-point vibrational energy (Hartree): 0.097292
Internal energy at 0 K (Hartree): -431.948407
Internal energy at 298.15 K (Hartree): -431.94115
Enthalpy at 298.15 K (Hartree): -431.940206
Free energy at 298.15 K (Hartree): -431.979466
Heat capacity at 298.15 K (cal/mol K): 27.594
Atomization energy at 0 K (kcal/mol): -1271.323821365
Atomization energy at 298.15 K (kcal/mol): -1278.323056751
Atomization enthalpy at 298.15 K (kcal/mol): -1285.434616248
Atomization free energy at 298.15 K (kcal/mol): -1182.932903625