Molecule SMILES: NC1=CC(=N)OC1=O
Rotational constants A, B, C (GHz): 4.09501, 1.91385, 1.30469
Dipole moment mu (Debye): 3.7137
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 849.5702
Zero-point vibrational energy (Hartree): 0.085133
Internal energy at 0 K (Hartree): -414.725133
Internal energy at 298.15 K (Hartree): -414.71838
Enthalpy at 298.15 K (Hartree): -414.717436
Free energy at 298.15 K (Hartree): -414.755886
Heat capacity at 298.15 K (cal/mol K): 25.363
Atomization energy at 0 K (kcal/mol): -1280.164168157
Atomization energy at 298.15 K (kcal/mol): -1286.591742844
Atomization enthalpy at 298.15 K (kcal/mol): -1293.110306336
Atomization free energy at 298.15 K (kcal/mol): -1198.574820468