Molecule SMILES: C(=O)c1c(oc(n1)N)N
Rotational constants A, B, C (GHz): 2.57629, 1.40416, 0.91068
Dipole moment mu (Debye): 6.1144
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1186.5668
Zero-point vibrational energy (Hartree): 0.101499
Internal energy at 0 K (Hartree): -470.049131
Internal energy at 298.15 K (Hartree): -470.040883
Enthalpy at 298.15 K (Hartree): -470.039939
Free energy at 298.15 K (Hartree): -470.081844
Heat capacity at 298.15 K (cal/mol K): 30.433
Atomization energy at 0 K (kcal/mol): -1430.680986933
Atomization energy at 298.15 K (kcal/mol): -1437.947541153
Atomization enthalpy at 298.15 K (kcal/mol): -1445.651469146
Atomization free energy at 298.15 K (kcal/mol): -1334.200850674