Molecule SMILES: c1(c(oc(n1)N)O)N
Rotational constants A, B, C (GHz): 3.63367, 1.8868, 1.24995
Dipole moment mu (Debye): 1.1939
Isotropic polarizability alpha (Bohr^3): 57.43
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 896.7147
Zero-point vibrational energy (Hartree): 0.096647
Internal energy at 0 K (Hartree): -431.942626
Internal energy at 298.15 K (Hartree): -431.935072
Enthalpy at 298.15 K (Hartree): -431.934127
Free energy at 298.15 K (Hartree): -431.973963
Heat capacity at 298.15 K (cal/mol K): 28.245
Atomization energy at 0 K (kcal/mol): -1267.696191836
Atomization energy at 298.15 K (kcal/mol): -1274.509057049
Atomization enthalpy at 298.15 K (kcal/mol): -1281.619989037
Atomization free energy at 298.15 K (kcal/mol): -1179.479721598