Molecule SMILES: C1C(=C(C(=O)O1)N)C=O
Rotational constants A, B, C (GHz): 3.28065, 1.26497, 0.91821
Dipole moment mu (Debye): 3.2253
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1164.0372
Zero-point vibrational energy (Hartree): 0.100844
Internal energy at 0 K (Hartree): -473.890781
Internal energy at 298.15 K (Hartree): -473.882395
Enthalpy at 298.15 K (Hartree): -473.881451
Free energy at 298.15 K (Hartree): -473.924288
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1492.1900466221
Atomization energy at 298.15 K (kcal/mol): -1499.370632109
Atomization enthalpy at 298.15 K (kcal/mol): -1507.0745601021
Atomization free energy at 298.15 K (kcal/mol): -1396.568342675