Molecule SMILES: C#CC(=O)N1CC(=O)C1
Rotational constants A, B, C (GHz): 3.74522, 1.04396, 0.82904
Dipole moment mu (Debye): 2.6333
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1279.546
Zero-point vibrational energy (Hartree): 0.098307
Internal energy at 0 K (Hartree): -436.668688
Internal energy at 298.15 K (Hartree): -436.660118
Enthalpy at 298.15 K (Hartree): -436.659174
Free energy at 298.15 K (Hartree): -436.702933
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1489.500543048
Atomization energy at 298.15 K (kcal/mol): -1496.566294388
Atomization enthalpy at 298.15 K (kcal/mol): -1504.270222381
Atomization free energy at 298.15 K (kcal/mol): -1394.597964415