Molecule SMILES: NC1=C(OC(=N)O1)C=O
Rotational constants A, B, C (GHz): 2.52444, 1.48624, 0.93608
Dipole moment mu (Debye): 7.3669
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1143.9694
Zero-point vibrational energy (Hartree): 0.088576
Internal energy at 0 K (Hartree): -489.909692
Internal energy at 298.15 K (Hartree): -489.901771
Enthalpy at 298.15 K (Hartree): -489.900827
Free energy at 298.15 K (Hartree): -489.942319
Heat capacity at 298.15 K (cal/mol K): 28.979
Atomization energy at 0 K (kcal/mol): -1355.452697977
Atomization energy at 298.15 K (kcal/mol): -1362.035894896
Atomization enthalpy at 298.15 K (kcal/mol): -1369.146826884
Atomization free energy at 298.15 K (kcal/mol): -1265.656160077