Molecule SMILES: CNC(=O)CNCC=O
Rotational constants A, B, C (GHz): 4.34308, 0.62822, 0.59734
Dipole moment mu (Debye): 5.5547
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1867.109
Zero-point vibrational energy (Hartree): 0.157001
Internal energy at 0 K (Hartree): -456.368457
Internal energy at 298.15 K (Hartree): -456.357662
Enthalpy at 298.15 K (Hartree): -456.356718
Free energy at 298.15 K (Hartree): -456.406606
Heat capacity at 298.15 K (cal/mol K): 35.885
Atomization energy at 0 K (kcal/mol): -1778.979857383
Atomization energy at 298.15 K (kcal/mol): -1789.091537409
Atomization enthalpy at 298.15 K (kcal/mol): -1799.760445427
Atomization free energy at 298.15 K (kcal/mol): -1652.791562537