Molecule SMILES: CCN=c1cnocn1
Rotational constants A, B, C (GHz): 4.66603, 0.96383, 0.83854
Dipole moment mu (Debye): 1.1262
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1356.5593
Zero-point vibrational energy (Hartree): 0.124339
Internal energy at 0 K (Hartree): -434.043677
Internal energy at 298.15 K (Hartree): -434.035476
Enthalpy at 298.15 K (Hartree): -434.034532
Free energy at 298.15 K (Hartree): -434.077827
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1563.591785696
Atomization energy at 298.15 K (kcal/mol): -1572.6655658361
Atomization enthalpy at 298.15 K (kcal/mol): -1581.555485839
Atomization free energy at 298.15 K (kcal/mol): -1454.89844177