Molecule SMILES: NC1=C2C(O)CN2C=N1
Rotational constants A, B, C (GHz): 2.8193, 1.53615, 1.0443
Dipole moment mu (Debye): 3.6174
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1103.111
Zero-point vibrational energy (Hartree): 0.126465
Internal energy at 0 K (Hartree): -434.054546
Internal energy at 298.15 K (Hartree): -434.046617
Enthalpy at 298.15 K (Hartree): -434.045673
Free energy at 298.15 K (Hartree): -434.087116
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1570.4121810171
Atomization energy at 298.15 K (kcal/mol): -1579.656643605
Atomization enthalpy at 298.15 K (kcal/mol): -1588.5465636081
Atomization free energy at 298.15 K (kcal/mol): -1460.727372871