Molecule SMILES: N=C1C=NOC(=O)N=C1
Rotational constants A, B, C (GHz): 3.09289, 1.55986, 1.16493
Dipole moment mu (Debye): 3.8752
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.1144
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 981.3512
Zero-point vibrational energy (Hartree): 0.077256
Internal energy at 0 K (Hartree): -468.765092
Internal energy at 298.15 K (Hartree): -468.757935
Enthalpy at 298.15 K (Hartree): -468.756991
Free energy at 298.15 K (Hartree): -468.797484
Heat capacity at 298.15 K (cal/mol K): 25.819
Atomization energy at 0 K (kcal/mol): -1252.786577996
Atomization energy at 298.15 K (kcal/mol): -1258.960639047
Atomization enthalpy at 298.15 K (kcal/mol): -1265.47857503
Atomization free energy at 298.15 K (kcal/mol): -1169.47597312