Molecule SMILES: O=CCC1NC1C=O
Rotational constants A, B, C (GHz): 5.44217, 0.93525, 0.84842
Dipole moment mu (Debye): 2.3942
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1273.4463
Zero-point vibrational energy (Hartree): 0.116635
Internal energy at 0 K (Hartree): -399.783501
Internal energy at 298.15 K (Hartree): -399.775206
Enthalpy at 298.15 K (Hartree): -399.774262
Free energy at 298.15 K (Hartree): -399.817744
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1465.052164899
Atomization energy at 298.15 K (kcal/mol): -1473.178406449
Atomization enthalpy at 298.15 K (kcal/mol): -1481.475957956
Atomization free energy at 298.15 K (kcal/mol): -1365.904487881