Molecule SMILES: C#CC(=O)N1CCC=C1
Rotational constants A, B, C (GHz): 3.43789, 1.22979, 0.916
Dipole moment mu (Debye): 3.4524
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1220.9586
Zero-point vibrational energy (Hartree): 0.124181
Internal energy at 0 K (Hartree): -400.751259
Internal energy at 298.15 K (Hartree): -400.742835
Enthalpy at 298.15 K (Hartree): -400.74189
Free energy at 298.15 K (Hartree): -400.784935
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1677.647821536
Atomization energy at 298.15 K (kcal/mol): -1686.582922187
Atomization enthalpy at 298.15 K (kcal/mol): -1695.472214681
Atomization free energy at 298.15 K (kcal/mol): -1569.2732521821