Molecule SMILES: Cc1cnoc1C(=N)N
Rotational constants A, B, C (GHz): 2.59346, 1.59027, 0.993
Dipole moment mu (Debye): 1.5917
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1139.5132
Zero-point vibrational energy (Hartree): 0.124833
Internal energy at 0 K (Hartree): -434.0784
Internal energy at 298.15 K (Hartree): -434.069791
Enthalpy at 298.15 K (Hartree): -434.068847
Free energy at 298.15 K (Hartree): -434.112388
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1585.380780703
Atomization energy at 298.15 K (kcal/mol): -1594.198537171
Atomization enthalpy at 298.15 K (kcal/mol): -1603.088457174
Atomization free energy at 298.15 K (kcal/mol): -1476.5857803191