Molecule SMILES: O=CCC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.20693, 1.10677, 0.90144
Dipole moment mu (Debye): 5.3791
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1249.681
Zero-point vibrational energy (Hartree): 0.122742
Internal energy at 0 K (Hartree): -437.855702
Internal energy at 298.15 K (Hartree): -437.847374
Enthalpy at 298.15 K (Hartree): -437.846429
Free energy at 298.15 K (Hartree): -437.889808
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1606.5108912601
Atomization energy at 298.15 K (kcal/mol): -1615.5056052661
Atomization enthalpy at 298.15 K (kcal/mol): -1624.39489776
Atomization free energy at 298.15 K (kcal/mol): -1498.1501271041