Molecule SMILES: C1CC(=O)C(=C1)NC=O
Rotational constants A, B, C (GHz): 3.04982, 1.24529, 0.89393
Dipole moment mu (Debye): 1.4748
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1236.0756
Zero-point vibrational energy (Hartree): 0.125329
Internal energy at 0 K (Hartree): -437.960354
Internal energy at 298.15 K (Hartree): -437.952317
Enthalpy at 298.15 K (Hartree): -437.951373
Free energy at 298.15 K (Hartree): -437.993557
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1672.180963128
Atomization energy at 298.15 K (kcal/mol): -1681.358282253
Atomization enthalpy at 298.15 K (kcal/mol): -1690.248202256
Atomization free energy at 298.15 K (kcal/mol): -1563.2535583451