Molecule SMILES: C1=C(C(=O)NC1=O)C=O
Rotational constants A, B, C (GHz): 3.57796, 1.2443, 0.92323
Dipole moment mu (Debye): 2.4616
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.1261
HOMO-LUMO gap (Hartree): 0.1415
Electronic spatial extent r2 (Bohr^2): 1131.9545
Zero-point vibrational energy (Hartree): 0.077453
Internal energy at 0 K (Hartree): -472.700962
Internal energy at 298.15 K (Hartree): -472.693449
Enthalpy at 298.15 K (Hartree): -472.692505
Free energy at 298.15 K (Hartree): -472.733629
Heat capacity at 298.15 K (cal/mol K): 26.607
Atomization energy at 0 K (kcal/mol): -1373.4195356651
Atomization energy at 298.15 K (kcal/mol): -1379.370831021
Atomization enthalpy at 298.15 K (kcal/mol): -1385.888767004
Atomization free energy at 298.15 K (kcal/mol): -1290.64168593