Molecule SMILES: C1C(=CNC(=O)N1)C=O
Rotational constants A, B, C (GHz): 4.84859, 1.02072, 0.84759
Dipole moment mu (Debye): 1.9858
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1256.8685
Zero-point vibrational energy (Hartree): 0.114615
Internal energy at 0 K (Hartree): -454.020281
Internal energy at 298.15 K (Hartree): -454.0122
Enthalpy at 298.15 K (Hartree): -454.011256
Free energy at 298.15 K (Hartree): -454.054791
Heat capacity at 298.15 K (cal/mol K): 28.849
Atomization energy at 0 K (kcal/mol): -1561.1815236271
Atomization energy at 298.15 K (kcal/mol): -1569.442052103
Atomization enthalpy at 298.15 K (kcal/mol): -1577.738976101
Atomization free energy at 298.15 K (kcal/mol): -1459.4516470741