Molecule SMILES: CC(=O)C1(CO1)C(N)=O
Rotational constants A, B, C (GHz): 2.33954, 1.59036, 1.09027
Dipole moment mu (Debye): 2.8817
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1099.5863
Zero-point vibrational energy (Hartree): 0.121568
Internal energy at 0 K (Hartree): -475.050764
Internal energy at 298.15 K (Hartree): -475.04145
Enthalpy at 298.15 K (Hartree): -475.040506
Free energy at 298.15 K (Hartree): -475.085691
Heat capacity at 298.15 K (cal/mol K): 33.401
Atomization energy at 0 K (kcal/mol): -1592.2381990551
Atomization energy at 298.15 K (kcal/mol): -1600.613561678
Atomization enthalpy at 298.15 K (kcal/mol): -1609.5034816811
Atomization free energy at 298.15 K (kcal/mol): -1484.1365961161