Molecule SMILES: C#CC(=O)CN1CCC1
Rotational constants A, B, C (GHz): 2.95798, 1.01657, 0.88459
Dipole moment mu (Debye): 3.0106
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1359.5609
Zero-point vibrational energy (Hartree): 0.145707
Internal energy at 0 K (Hartree): -401.892874
Internal energy at 298.15 K (Hartree): -401.883667
Enthalpy at 298.15 K (Hartree): -401.882723
Free energy at 298.15 K (Hartree): -401.928282
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1766.169888657
Atomization energy at 298.15 K (kcal/mol): -1776.3907552491
Atomization enthalpy at 298.15 K (kcal/mol): -1786.466667262
Atomization free energy at 298.15 K (kcal/mol): -1645.511203119