Molecule SMILES: CC(=O)C1C=CNC1=O
Rotational constants A, B, C (GHz): 2.5968, 1.56156, 1.07669
Dipole moment mu (Debye): 2.7791
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1095.3821
Zero-point vibrational energy (Hartree): 0.12342
Internal energy at 0 K (Hartree): -437.949995
Internal energy at 298.15 K (Hartree): -437.94152
Enthalpy at 298.15 K (Hartree): -437.940576
Free energy at 298.15 K (Hartree): -437.983635
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1665.6805973971
Atomization energy at 298.15 K (kcal/mol): -1674.5830675801
Atomization enthalpy at 298.15 K (kcal/mol): -1683.472987583
Atomization free energy at 298.15 K (kcal/mol): -1557.027414047