Molecule SMILES: NC(=O)C(CC=O)C=O
Rotational constants A, B, C (GHz): 2.28325, 1.21475, 0.87278
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1285.7597
Zero-point vibrational energy (Hartree): 0.121121
Internal energy at 0 K (Hartree): -475.076901
Internal energy at 298.15 K (Hartree): -475.067375
Enthalpy at 298.15 K (Hartree): -475.066431
Free energy at 298.15 K (Hartree): -475.113247
Heat capacity at 298.15 K (cal/mol K): 32.879
Atomization energy at 0 K (kcal/mol): -1608.6394017881
Atomization energy at 298.15 K (kcal/mol): -1616.881732503
Atomization enthalpy at 298.15 K (kcal/mol): -1625.771652506
Atomization free energy at 298.15 K (kcal/mol): -1501.42823412