Molecule SMILES: N=C1C=NC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.09526, 1.58487, 1.21351
Dipole moment mu (Debye): 2.8657
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 960.0123
Zero-point vibrational energy (Hartree): 0.078464
Internal energy at 0 K (Hartree): -468.830586
Internal energy at 298.15 K (Hartree): -468.823574
Enthalpy at 298.15 K (Hartree): -468.82263
Free energy at 298.15 K (Hartree): -468.862696
Heat capacity at 298.15 K (cal/mol K): 25.326
Atomization energy at 0 K (kcal/mol): -1293.884652442
Atomization energy at 298.15 K (kcal/mol): -1300.149702298
Atomization enthalpy at 298.15 K (kcal/mol): -1306.667638281
Atomization free energy at 298.15 K (kcal/mol): -1210.397090028