Molecule SMILES: CN(C)C(=O)NCC=O
Rotational constants A, B, C (GHz): 4.05224, 0.74229, 0.65331
Dipole moment mu (Debye): 4.7822
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1694.9118
Zero-point vibrational energy (Hartree): 0.156548
Internal energy at 0 K (Hartree): -456.381601
Internal energy at 298.15 K (Hartree): -456.370747
Enthalpy at 298.15 K (Hartree): -456.369803
Free energy at 298.15 K (Hartree): -456.419083
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -1787.227835679
Atomization energy at 298.15 K (kcal/mol): -1797.302492674
Atomization enthalpy at 298.15 K (kcal/mol): -1807.971400692
Atomization free energy at 298.15 K (kcal/mol): -1660.62099233