Molecule SMILES: CCC1=NOC=NC1=N
Rotational constants A, B, C (GHz): 2.70006, 1.51474, 0.98194
Dipole moment mu (Debye): 0.7284
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1161.8185
Zero-point vibrational energy (Hartree): 0.124635
Internal energy at 0 K (Hartree): -434.056761
Internal energy at 298.15 K (Hartree): -434.04865
Enthalpy at 298.15 K (Hartree): -434.047706
Free energy at 298.15 K (Hartree): -434.090074
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1571.802113452
Atomization energy at 298.15 K (kcal/mol): -1580.932369402
Atomization enthalpy at 298.15 K (kcal/mol): -1589.822289405
Atomization free energy at 298.15 K (kcal/mol): -1462.583544493