Molecule SMILES: CCC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 1.947, 0.91658, 0.63908
Dipole moment mu (Debye): 1.118
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1670.1685
Zero-point vibrational energy (Hartree): 0.105349
Internal energy at 0 K (Hartree): -450.200099
Internal energy at 298.15 K (Hartree): -450.187986
Enthalpy at 298.15 K (Hartree): -450.187042
Free energy at 298.15 K (Hartree): -450.242985
Heat capacity at 298.15 K (cal/mol K): 36.327
Atomization energy at 0 K (kcal/mol): -1513.14382715
Atomization energy at 298.15 K (kcal/mol): -1518.873611829
Atomization enthalpy at 298.15 K (kcal/mol): -1527.170535827
Atomization free energy at 298.15 K (kcal/mol): -1416.309775815