Molecule SMILES: N=CNC(=O)COC=N
Rotational constants A, B, C (GHz): 6.75903, 0.66345, 0.61566
Dipole moment mu (Debye): 3.6354
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1723.9907
Zero-point vibrational energy (Hartree): 0.123624
Internal energy at 0 K (Hartree): -471.22659
Internal energy at 298.15 K (Hartree): -471.21718
Enthalpy at 298.15 K (Hartree): -471.216235
Free energy at 298.15 K (Hartree): -471.26242
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1541.69548665
Atomization energy at 298.15 K (kcal/mol): -1550.0099809
Atomization enthalpy at 298.15 K (kcal/mol): -1558.899273394
Atomization free energy at 298.15 K (kcal/mol): -1433.800334172