Molecule SMILES: CN1CCC1(C=O)C#C
Rotational constants A, B, C (GHz): 1.88126, 1.62696, 1.24431
Dipole moment mu (Debye): 2.8837
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1120.1981
Zero-point vibrational energy (Hartree): 0.144389
Internal energy at 0 K (Hartree): -401.892279
Internal energy at 298.15 K (Hartree): -401.882679
Enthalpy at 298.15 K (Hartree): -401.881735
Free energy at 298.15 K (Hartree): -401.926872
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1765.796520802
Atomization energy at 298.15 K (kcal/mol): -1775.7707763571
Atomization enthalpy at 298.15 K (kcal/mol): -1785.84668837
Atomization free energy at 298.15 K (kcal/mol): -1644.626415429