Molecule SMILES: CCC1=NC=NC(=N)O1
Rotational constants A, B, C (GHz): 3.88725, 1.18793, 0.92012
Dipole moment mu (Debye): 2.7616
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1237.6315
Zero-point vibrational energy (Hartree): 0.125079
Internal energy at 0 K (Hartree): -434.111403
Internal energy at 298.15 K (Hartree): -434.103208
Enthalpy at 298.15 K (Hartree): -434.102263
Free energy at 298.15 K (Hartree): -434.145099
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1606.09046023
Atomization energy at 298.15 K (kcal/mol): -1615.168005424
Atomization enthalpy at 298.15 K (kcal/mol): -1624.057297918
Atomization free energy at 298.15 K (kcal/mol): -1497.112227218