Molecule SMILES: c1c(=O)oc(c(n1)N)N
Rotational constants A, B, C (GHz): 3.1492, 1.47401, 1.00938
Dipole moment mu (Debye): 4.6734
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1086.9681
Zero-point vibrational energy (Hartree): 0.101697
Internal energy at 0 K (Hartree): -470.053905
Internal energy at 298.15 K (Hartree): -470.045951
Enthalpy at 298.15 K (Hartree): -470.045006
Free energy at 298.15 K (Hartree): -470.08629
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1433.676714899
Atomization energy at 298.15 K (kcal/mol): -1441.127756765
Atomization enthalpy at 298.15 K (kcal/mol): -1448.831057249
Atomization free energy at 298.15 K (kcal/mol): -1336.990755688