Molecule SMILES: CN(C)C1=NOC(=N)O1
Rotational constants A, B, C (GHz): 4.0151, 1.16323, 0.91639
Dipole moment mu (Debye): 4.0244
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1237.4618
Zero-point vibrational energy (Hartree): 0.123626
Internal energy at 0 K (Hartree): -471.188004
Internal energy at 298.15 K (Hartree): -471.179237
Enthalpy at 298.15 K (Hartree): -471.178293
Free energy at 298.15 K (Hartree): -471.221844
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1517.482424376
Atomization energy at 298.15 K (kcal/mol): -1526.200406913
Atomization enthalpy at 298.15 K (kcal/mol): -1535.090326916
Atomization free energy at 298.15 K (kcal/mol): -1408.338528988