Molecule SMILES: CC1NC(C(N)=O)C1=O
Rotational constants A, B, C (GHz): 2.67932, 1.25112, 1.03038
Dipole moment mu (Debye): 5.3697
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1195.7608
Zero-point vibrational energy (Hartree): 0.134907
Internal energy at 0 K (Hartree): -455.176158
Internal energy at 298.15 K (Hartree): -455.166937
Enthalpy at 298.15 K (Hartree): -455.165993
Free energy at 298.15 K (Hartree): -455.210889
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1658.653124106
Atomization energy at 298.15 K (kcal/mol): -1667.97539781
Atomization enthalpy at 298.15 K (kcal/mol): -1677.458313818
Atomization free energy at 298.15 K (kcal/mol): -1543.69096527