Molecule SMILES: C1C(=CC(=O)N1C=O)N
Rotational constants A, B, C (GHz): 3.5751, 1.20773, 0.90827
Dipole moment mu (Debye): 8.8257
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1198.9951
Zero-point vibrational energy (Hartree): 0.113143
Internal energy at 0 K (Hartree): -454.014584
Internal energy at 298.15 K (Hartree): -454.00632
Enthalpy at 298.15 K (Hartree): -454.005375
Free energy at 298.15 K (Hartree): -454.04757
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1557.606604854
Atomization energy at 298.15 K (kcal/mol): -1565.752299183
Atomization enthalpy at 298.15 K (kcal/mol): -1574.048595672
Atomization free energy at 298.15 K (kcal/mol): -1454.920404585