Molecule SMILES: NC1=C(O)OC=NC1=N
Rotational constants A, B, C (GHz): 2.45185, 1.90196, 1.07261
Dipole moment mu (Debye): 4.0095
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1026.635
Zero-point vibrational energy (Hartree): 0.102137
Internal energy at 0 K (Hartree): -470.032549
Internal energy at 298.15 K (Hartree): -470.024506
Enthalpy at 298.15 K (Hartree): -470.023562
Free energy at 298.15 K (Hartree): -470.065108
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1420.2756326951
Atomization energy at 298.15 K (kcal/mol): -1427.67082626
Atomization enthalpy at 298.15 K (kcal/mol): -1435.3747542531
Atomization free energy at 298.15 K (kcal/mol): -1323.69886005