Molecule SMILES: COCC1N=CNC1=N
Rotational constants A, B, C (GHz): 3.09794, 1.22213, 0.91655
Dipole moment mu (Debye): 4.4933
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1251.8019
Zero-point vibrational energy (Hartree): 0.148306
Internal energy at 0 K (Hartree): -435.270098
Internal energy at 298.15 K (Hartree): -435.261152
Enthalpy at 298.15 K (Hartree): -435.260208
Free energy at 298.15 K (Hartree): -435.304795
Heat capacity at 298.15 K (cal/mol K): 32.068
Atomization energy at 0 K (kcal/mol): -1705.3303810711
Atomization energy at 298.15 K (kcal/mol): -1715.713772494
Atomization enthalpy at 298.15 K (kcal/mol): -1725.789684507
Atomization free energy at 298.15 K (kcal/mol): -1583.6093227961