Molecule SMILES: CC(=O)N(CC=O)C=N
Rotational constants A, B, C (GHz): 2.51268, 1.16704, 0.84803
Dipole moment mu (Debye): 5.2763
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1329.0545
Zero-point vibrational energy (Hartree): 0.133766
Internal energy at 0 K (Hartree): -455.185248
Internal energy at 298.15 K (Hartree): -455.175643
Enthalpy at 298.15 K (Hartree): -455.174698
Free energy at 298.15 K (Hartree): -455.220563
Heat capacity at 298.15 K (cal/mol K): 33.439
Atomization energy at 0 K (kcal/mol): -1664.357180916
Atomization energy at 298.15 K (kcal/mol): -1673.438491164
Atomization enthalpy at 298.15 K (kcal/mol): -1682.920779663
Atomization free energy at 298.15 K (kcal/mol): -1549.761487336