Molecule SMILES: C1C=C(C(=O)N1)C(=O)N
Rotational constants A, B, C (GHz): 2.86046, 1.48051, 0.98155
Dipole moment mu (Debye): 3.8291
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0524
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1123.0542
Zero-point vibrational energy (Hartree): 0.114311
Internal energy at 0 K (Hartree): -454.036661
Internal energy at 298.15 K (Hartree): -454.028667
Enthalpy at 298.15 K (Hartree): -454.027723
Free energy at 298.15 K (Hartree): -454.069442
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1571.460121047
Atomization energy at 298.15 K (kcal/mol): -1579.775242806
Atomization enthalpy at 298.15 K (kcal/mol): -1588.072166804
Atomization free energy at 298.15 K (kcal/mol): -1468.645281433