Molecule SMILES: CN(C)C(=O)CNC=O
Rotational constants A, B, C (GHz): 3.79902, 0.80239, 0.67079
Dipole moment mu (Debye): 4.2061
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1640.0769
Zero-point vibrational energy (Hartree): 0.157771
Internal energy at 0 K (Hartree): -456.399436
Internal energy at 298.15 K (Hartree): -456.388833
Enthalpy at 298.15 K (Hartree): -456.387889
Free energy at 298.15 K (Hartree): -456.43733
Heat capacity at 298.15 K (cal/mol K): 35.486
Atomization energy at 0 K (kcal/mol): -1798.419458694
Atomization energy at 298.15 K (kcal/mol): -1808.651620448
Atomization enthalpy at 298.15 K (kcal/mol): -1819.320528466
Atomization free energy at 298.15 K (kcal/mol): -1672.071149053