Molecule SMILES: CCNC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.23064, 1.15367, 0.96952
Dipole moment mu (Debye): 1.3578
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1228.3496
Zero-point vibrational energy (Hartree): 0.140065
Internal energy at 0 K (Hartree): -401.059241
Internal energy at 298.15 K (Hartree): -401.049789
Enthalpy at 298.15 K (Hartree): -401.048845
Free energy at 298.15 K (Hartree): -401.094832
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1637.738876645
Atomization energy at 298.15 K (kcal/mol): -1646.91619577
Atomization enthalpy at 298.15 K (kcal/mol): -1656.399739287
Atomization free energy at 298.15 K (kcal/mol): -1526.066119987