Molecule SMILES: C1C=C(NC(=O)O1)C=O
Rotational constants A, B, C (GHz): 2.93798, 1.3653, 0.94562
Dipole moment mu (Debye): 5.0014
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1142.6397
Zero-point vibrational energy (Hartree): 0.10159
Internal energy at 0 K (Hartree): -473.885835
Internal energy at 298.15 K (Hartree): -473.878201
Enthalpy at 298.15 K (Hartree): -473.877257
Free energy at 298.15 K (Hartree): -473.91856
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1489.0863871081
Atomization energy at 298.15 K (kcal/mol): -1496.738859363
Atomization enthalpy at 298.15 K (kcal/mol): -1504.442787356
Atomization free energy at 298.15 K (kcal/mol): -1392.973971123