Molecule SMILES: N=C1COC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.04834, 1.49674, 1.02557
Dipole moment mu (Debye): 2.3258
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1074.4643
Zero-point vibrational energy (Hartree): 0.103203
Internal energy at 0 K (Hartree): -470.052391
Internal energy at 298.15 K (Hartree): -470.044889
Enthalpy at 298.15 K (Hartree): -470.043945
Free energy at 298.15 K (Hartree): -470.084899
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1432.7266662731
Atomization energy at 298.15 K (kcal/mol): -1440.461342207
Atomization enthalpy at 298.15 K (kcal/mol): -1448.1652702
Atomization free energy at 298.15 K (kcal/mol): -1336.117890669