Molecule SMILES: C1C=C(CNC1=O)C=O
Rotational constants A, B, C (GHz): 4.51959, 1.00394, 0.82972
Dipole moment mu (Debye): 1.6547
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1297.4225
Zero-point vibrational energy (Hartree): 0.125195
Internal energy at 0 K (Hartree): -437.949155
Internal energy at 298.15 K (Hartree): -437.940997
Enthalpy at 298.15 K (Hartree): -437.940053
Free energy at 298.15 K (Hartree): -437.982824
Heat capacity at 298.15 K (cal/mol K): 29.434
Atomization energy at 0 K (kcal/mol): -1665.1534898371
Atomization energy at 298.15 K (kcal/mol): -1674.2548803731
Atomization enthalpy at 298.15 K (kcal/mol): -1683.144800376
Atomization free energy at 298.15 K (kcal/mol): -1556.518504248