Molecule SMILES: CC(O)C1NC1C(N)=O
Rotational constants A, B, C (GHz): 2.79829, 1.14074, 0.90076
Dipole moment mu (Debye): 4.9889
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1310.944
Zero-point vibrational energy (Hartree): 0.158896
Internal energy at 0 K (Hartree): -456.347879
Internal energy at 298.15 K (Hartree): -456.338295
Enthalpy at 298.15 K (Hartree): -456.337351
Free energy at 298.15 K (Hartree): -456.382597
Heat capacity at 298.15 K (cal/mol K): 35.664
Atomization energy at 0 K (kcal/mol): -1766.066977181
Atomization energy at 298.15 K (kcal/mol): -1776.938570606
Atomization enthalpy at 298.15 K (kcal/mol): -1787.607478624
Atomization free energy at 298.15 K (kcal/mol): -1637.725698956