Molecule SMILES: O=CNC1=NCC2NC12
Rotational constants A, B, C (GHz): 4.28166, 1.10731, 0.93111
Dipole moment mu (Debye): 5.8978
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1215.7161
Zero-point vibrational energy (Hartree): 0.126224
Internal energy at 0 K (Hartree): -434.066708
Internal energy at 298.15 K (Hartree): -434.059066
Enthalpy at 298.15 K (Hartree): -434.058122
Free energy at 298.15 K (Hartree): -434.099537
Heat capacity at 298.15 K (cal/mol K): 28.444
Atomization energy at 0 K (kcal/mol): -1578.043945475
Atomization energy at 298.15 K (kcal/mol): -1587.468503146
Atomization enthalpy at 298.15 K (kcal/mol): -1596.358423149
Atomization free energy at 298.15 K (kcal/mol): -1468.52166216