Molecule SMILES: C1C=C(C(=O)N1)C=O
Rotational constants A, B, C (GHz): 3.76533, 1.87313, 1.2607
Dipole moment mu (Debye): 6.7586
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 887.9499
Zero-point vibrational energy (Hartree): 0.095701
Internal energy at 0 K (Hartree): -398.651897
Internal energy at 298.15 K (Hartree): -398.644748
Enthalpy at 298.15 K (Hartree): -398.643804
Free energy at 298.15 K (Hartree): -398.683811
Heat capacity at 298.15 K (cal/mol K): 25.167
Atomization energy at 0 K (kcal/mol): -1382.8120903771
Atomization energy at 298.15 K (kcal/mol): -1389.8803517531
Atomization enthalpy at 298.15 K (kcal/mol): -1396.99191125
Atomization free energy at 298.15 K (kcal/mol): -1295.5739066701