Molecule SMILES: C1C(=CNC1=O)C(=O)N
Rotational constants A, B, C (GHz): 4.32118, 1.01803, 0.82834
Dipole moment mu (Debye): 1.0183
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1284.7159
Zero-point vibrational energy (Hartree): 0.113372
Internal energy at 0 K (Hartree): -454.031053
Internal energy at 298.15 K (Hartree): -454.02274
Enthalpy at 298.15 K (Hartree): -454.021796
Free energy at 298.15 K (Hartree): -454.06427
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1567.941050575
Atomization energy at 298.15 K (kcal/mol): -1576.055996963
Atomization enthalpy at 298.15 K (kcal/mol): -1584.352920961
Atomization free energy at 298.15 K (kcal/mol): -1465.3998048851