Molecule SMILES: C#CCN1CCC1=O
Rotational constants A, B, C (GHz): 3.96568, 1.38731, 1.16203
Dipole moment mu (Debye): 3.3871
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1025.6405
Zero-point vibrational energy (Hartree): 0.118011
Internal energy at 0 K (Hartree): -362.645939
Internal energy at 298.15 K (Hartree): -362.63796
Enthalpy at 298.15 K (Hartree): -362.637016
Free energy at 298.15 K (Hartree): -362.679197
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1515.406624604
Atomization energy at 298.15 K (kcal/mol): -1523.731786507
Atomization enthalpy at 298.15 K (kcal/mol): -1532.029338014
Atomization free energy at 298.15 K (kcal/mol): -1415.896874893