Molecule SMILES: C1C(=O)CC(=C1C=O)N
Rotational constants A, B, C (GHz): 2.40893, 1.34428, 0.87231
Dipole moment mu (Debye): 5.8094
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1246.2656
Zero-point vibrational energy (Hartree): 0.123219
Internal energy at 0 K (Hartree): -437.940026
Internal energy at 298.15 K (Hartree): -437.931375
Enthalpy at 298.15 K (Hartree): -437.930431
Free energy at 298.15 K (Hartree): -437.973708
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1659.424960176
Atomization energy at 298.15 K (kcal/mol): -1668.216988775
Atomization enthalpy at 298.15 K (kcal/mol): -1677.106908778
Atomization free energy at 298.15 K (kcal/mol): -1550.798132204