Molecule SMILES: C#CCN1CC(=O)C1
Rotational constants A, B, C (GHz): 6.75327, 1.08351, 0.96577
Dipole moment mu (Debye): 2.3087
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1139.7703
Zero-point vibrational energy (Hartree): 0.116367
Internal energy at 0 K (Hartree): -362.608273
Internal energy at 298.15 K (Hartree): -362.600384
Enthalpy at 298.15 K (Hartree): -362.59944
Free energy at 298.15 K (Hartree): -362.64096
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1491.77087061
Atomization energy at 298.15 K (kcal/mol): -1500.1525083231
Atomization enthalpy at 298.15 K (kcal/mol): -1508.45005983
Atomization free energy at 298.15 K (kcal/mol): -1391.90281326