Molecule SMILES: CCN(C=O)C(=O)C
Rotational constants A, B, C (GHz): 2.35362, 1.98433, 1.186
Dipole moment mu (Debye): 5.9603
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1027.9473
Zero-point vibrational energy (Hartree): 0.139887
Internal energy at 0 K (Hartree): -401.047995
Internal energy at 298.15 K (Hartree): -401.038913
Enthalpy at 298.15 K (Hartree): -401.037968
Free energy at 298.15 K (Hartree): -401.082428
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1630.681910431
Atomization energy at 298.15 K (kcal/mol): -1640.091407886
Atomization enthalpy at 298.15 K (kcal/mol): -1649.574323894
Atomization free energy at 298.15 K (kcal/mol): -1518.282498351