Molecule SMILES: NC1=NOC(=N)C(O)=C1
Rotational constants A, B, C (GHz): 3.2694, 1.42603, 0.99414
Dipole moment mu (Debye): 2.5385
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1100.5539
Zero-point vibrational energy (Hartree): 0.102133
Internal energy at 0 K (Hartree): -470.002859
Internal energy at 298.15 K (Hartree): -469.995352
Enthalpy at 298.15 K (Hartree): -469.994408
Free energy at 298.15 K (Hartree): -470.034672
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1401.644890485
Atomization energy at 298.15 K (kcal/mol): -1409.376428874
Atomization enthalpy at 298.15 K (kcal/mol): -1417.080356867
Atomization free energy at 298.15 K (kcal/mol): -1304.599996126