Molecule SMILES: CC(=O)C(=O)CNC=O
Rotational constants A, B, C (GHz): 4.08418, 0.78827, 0.66608
Dipole moment mu (Debye): 4.0043
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.1012
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1599.3316
Zero-point vibrational energy (Hartree): 0.12062
Internal energy at 0 K (Hartree): -475.078468
Internal energy at 298.15 K (Hartree): -475.0684
Enthalpy at 298.15 K (Hartree): -475.067456
Free energy at 298.15 K (Hartree): -475.116061
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1609.6227083911
Atomization energy at 298.15 K (kcal/mol): -1617.524929228
Atomization enthalpy at 298.15 K (kcal/mol): -1626.414849231
Atomization free energy at 298.15 K (kcal/mol): -1503.194044446