Molecule SMILES: C1C(=O)C(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.86892, 1.43412, 1.01021
Dipole moment mu (Debye): 3.6681
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1518
Electronic spatial extent r2 (Bohr^2): 1089.945
Zero-point vibrational energy (Hartree): 0.100732
Internal energy at 0 K (Hartree): -473.882034
Internal energy at 298.15 K (Hartree): -473.874145
Enthalpy at 298.15 K (Hartree): -473.873201
Free energy at 298.15 K (Hartree): -473.915274
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1486.7012253991
Atomization energy at 298.15 K (kcal/mol): -1494.193682859
Atomization enthalpy at 298.15 K (kcal/mol): -1501.897610852
Atomization free energy at 298.15 K (kcal/mol): -1390.911976549