Molecule SMILES: CN(C(=N)N)C(=O)OC
Rotational constants A, B, C (GHz): 3.25614, 1.16421, 0.87112
Dipole moment mu (Debye): 1.578
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1308.6406
Zero-point vibrational energy (Hartree): 0.147239
Internal energy at 0 K (Hartree): -472.454087
Internal energy at 298.15 K (Hartree): -472.444129
Enthalpy at 298.15 K (Hartree): -472.443185
Free energy at 298.15 K (Hartree): -472.489529
Heat capacity at 298.15 K (cal/mol K): 35.165
Atomization energy at 0 K (kcal/mol): -1684.1092817091
Atomization energy at 298.15 K (kcal/mol): -1693.857006515
Atomization enthalpy at 298.15 K (kcal/mol): -1703.932918528
Atomization free energy at 298.15 K (kcal/mol): -1562.599693967