Molecule SMILES: NC(=O)C12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.45026, 1.45626, 1.25504
Dipole moment mu (Debye): 2.5425
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1004.5851
Zero-point vibrational energy (Hartree): 0.124754
Internal energy at 0 K (Hartree): -437.86921
Internal energy at 298.15 K (Hartree): -437.861644
Enthalpy at 298.15 K (Hartree): -437.8607
Free energy at 298.15 K (Hartree): -437.901444
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1614.9872828321
Atomization energy at 298.15 K (kcal/mol): -1624.460158696
Atomization enthalpy at 298.15 K (kcal/mol): -1633.350078699
Atomization free energy at 298.15 K (kcal/mol): -1505.4518218281