Molecule SMILES: C#CC(=O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.88463, 1.1272, 0.89544
Dipole moment mu (Debye): 1.1661
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0932
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1228.7961
Zero-point vibrational energy (Hartree): 0.098284
Internal energy at 0 K (Hartree): -436.646025
Internal energy at 298.15 K (Hartree): -436.637192
Enthalpy at 298.15 K (Hartree): -436.636248
Free energy at 298.15 K (Hartree): -436.680578
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1475.2793065811
Atomization energy at 298.15 K (kcal/mol): -1482.180023054
Atomization enthalpy at 298.15 K (kcal/mol): -1489.883951047
Atomization free energy at 298.15 K (kcal/mol): -1380.57000072