Molecule SMILES: C1CN1C(=O)NCC=O
Rotational constants A, B, C (GHz): 4.54608, 0.74654, 0.6893
Dipole moment mu (Debye): 3.5478
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1599.2886
Zero-point vibrational energy (Hartree): 0.134381
Internal energy at 0 K (Hartree): -455.154827
Internal energy at 298.15 K (Hartree): -455.145415
Enthalpy at 298.15 K (Hartree): -455.14447
Free energy at 298.15 K (Hartree): -455.191071
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1645.2677296271
Atomization energy at 298.15 K (kcal/mol): -1654.4701491121
Atomization enthalpy at 298.15 K (kcal/mol): -1663.9524376111
Atomization free energy at 298.15 K (kcal/mol): -1531.254991908