Molecule SMILES: CCC1=NC(=N)C=CO1
Rotational constants A, B, C (GHz): 3.34246, 1.2146, 0.95044
Dipole moment mu (Debye): 3.8
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1242.435
Zero-point vibrational energy (Hartree): 0.137289
Internal energy at 0 K (Hartree): -418.049656
Internal energy at 298.15 K (Hartree): -418.041442
Enthalpy at 298.15 K (Hartree): -418.040498
Free energy at 298.15 K (Hartree): -418.083194
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1715.947833351
Atomization energy at 298.15 K (kcal/mol): -1725.9026361271
Atomization enthalpy at 298.15 K (kcal/mol): -1735.385552135
Atomization free energy at 298.15 K (kcal/mol): -1600.49307995