Molecule SMILES: C1C(=O)C=CNC(=O)N1
Rotational constants A, B, C (GHz): 3.42002, 1.3118, 0.98822
Dipole moment mu (Debye): 2.205
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1119.0734
Zero-point vibrational energy (Hartree): 0.115714
Internal energy at 0 K (Hartree): -454.013506
Internal energy at 298.15 K (Hartree): -454.005962
Enthalpy at 298.15 K (Hartree): -454.005018
Free energy at 298.15 K (Hartree): -454.045865
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1556.9301501521
Atomization energy at 298.15 K (kcal/mol): -1565.5276509611
Atomization enthalpy at 298.15 K (kcal/mol): -1573.824574959
Atomization free energy at 298.15 K (kcal/mol): -1453.85050174