Molecule SMILES: CCC1=NC(=N)OC=N1
Rotational constants A, B, C (GHz): 3.02027, 1.34505, 0.94127
Dipole moment mu (Debye): 2.9756
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1209.3975
Zero-point vibrational energy (Hartree): 0.124736
Internal energy at 0 K (Hartree): -434.108075
Internal energy at 298.15 K (Hartree): -434.099932
Enthalpy at 298.15 K (Hartree): -434.098987
Free energy at 298.15 K (Hartree): -434.141476
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1604.002110278
Atomization energy at 298.15 K (kcal/mol): -1613.1122859401
Atomization enthalpy at 298.15 K (kcal/mol): -1622.0015784341
Atomization free energy at 298.15 K (kcal/mol): -1494.838762111