Molecule SMILES: CCC(=O)NC(=O)C=O
Rotational constants A, B, C (GHz): 5.09914, 0.7368, 0.64892
Dipole moment mu (Debye): 6.4296
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1596
Electronic spatial extent r2 (Bohr^2): 1657.055
Zero-point vibrational energy (Hartree): 0.120753
Internal energy at 0 K (Hartree): -475.076433
Internal energy at 298.15 K (Hartree): -475.066492
Enthalpy at 298.15 K (Hartree): -475.065548
Free energy at 298.15 K (Hartree): -475.11307
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1608.3457275761
Atomization energy at 298.15 K (kcal/mol): -1616.327642056
Atomization enthalpy at 298.15 K (kcal/mol): -1625.217562059
Atomization free energy at 298.15 K (kcal/mol): -1501.317165027