Molecule SMILES: CC(=N)OCCNC=O
Rotational constants A, B, C (GHz): 4.36358, 0.64799, 0.60887
Dipole moment mu (Debye): 2.5366
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1824.5506
Zero-point vibrational energy (Hartree): 0.158053
Internal energy at 0 K (Hartree): -456.379631
Internal energy at 298.15 K (Hartree): -456.369419
Enthalpy at 298.15 K (Hartree): -456.368475
Free energy at 298.15 K (Hartree): -456.416804
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1785.9916429491
Atomization energy at 298.15 K (kcal/mol): -1796.469160722
Atomization enthalpy at 298.15 K (kcal/mol): -1807.13806874
Atomization free energy at 298.15 K (kcal/mol): -1659.190899319