Molecule SMILES: CC(=N)OC(=O)C(N)=N
Rotational constants A, B, C (GHz): 2.75894, 1.26031, 1.07208
Dipole moment mu (Debye): 2.9998
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1170.6622
Zero-point vibrational energy (Hartree): 0.122573
Internal energy at 0 K (Hartree): -471.243126
Internal energy at 298.15 K (Hartree): -471.233635
Enthalpy at 298.15 K (Hartree): -471.232691
Free energy at 298.15 K (Hartree): -471.277949
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1552.0719754741
Atomization energy at 298.15 K (kcal/mol): -1560.335641495
Atomization enthalpy at 298.15 K (kcal/mol): -1569.225561498
Atomization free energy at 298.15 K (kcal/mol): -1443.544921433