Molecule SMILES: c1c(oc(=O)o1)NC=N
Rotational constants A, B, C (GHz): 5.66064, 1.0012, 0.85073
Dipole moment mu (Debye): 5.7625
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1241.208
Zero-point vibrational energy (Hartree): 0.08986
Internal energy at 0 K (Hartree): -489.927359
Internal energy at 298.15 K (Hartree): -489.919757
Enthalpy at 298.15 K (Hartree): -489.918813
Free energy at 298.15 K (Hartree): -489.959903
Heat capacity at 298.15 K (cal/mol K): 27.574
Atomization energy at 0 K (kcal/mol): -1366.5388994801
Atomization energy at 298.15 K (kcal/mol): -1373.32227177
Atomization enthalpy at 298.15 K (kcal/mol): -1380.433203758
Atomization free energy at 298.15 K (kcal/mol): -1276.690278333