Molecule SMILES: CNC1=C(N)OC(=N)O1
Rotational constants A, B, C (GHz): 2.34684, 1.48865, 0.93888
Dipole moment mu (Debye): 4.4634
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1214.9638
Zero-point vibrational energy (Hartree): 0.124868
Internal energy at 0 K (Hartree): -471.209884
Internal energy at 298.15 K (Hartree): -471.201149
Enthalpy at 298.15 K (Hartree): -471.200205
Free energy at 298.15 K (Hartree): -471.24346
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1531.212321296
Atomization energy at 298.15 K (kcal/mol): -1539.950384121
Atomization enthalpy at 298.15 K (kcal/mol): -1548.840304124
Atomization free energy at 298.15 K (kcal/mol): -1421.9027635321