Molecule SMILES: CC(=O)CN(C=O)C=O
Rotational constants A, B, C (GHz): 3.055, 1.00041, 0.86596
Dipole moment mu (Debye): 7.47
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1347.5992
Zero-point vibrational energy (Hartree): 0.120339
Internal energy at 0 K (Hartree): -475.074298
Internal energy at 298.15 K (Hartree): -475.064421
Enthalpy at 298.15 K (Hartree): -475.063477
Free energy at 298.15 K (Hartree): -475.110748
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1607.0059958611
Atomization energy at 298.15 K (kcal/mol): -1615.028070917
Atomization enthalpy at 298.15 K (kcal/mol): -1623.91799092
Atomization free energy at 298.15 K (kcal/mol): -1499.860089129