Molecule SMILES: CC1CCN1C(=O)C#C
Rotational constants A, B, C (GHz): 2.92345, 1.23053, 0.92311
Dipole moment mu (Debye): 3.933
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1269.7221
Zero-point vibrational energy (Hartree): 0.146086
Internal energy at 0 K (Hartree): -401.931828
Internal energy at 298.15 K (Hartree): -401.922419
Enthalpy at 298.15 K (Hartree): -401.921475
Free energy at 298.15 K (Hartree): -401.966636
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1790.613874243
Atomization energy at 298.15 K (kcal/mol): -1800.7079840171
Atomization enthalpy at 298.15 K (kcal/mol): -1810.78389603
Atomization free energy at 298.15 K (kcal/mol): -1669.578683305