Molecule SMILES: CCN1CC1C(O)C#C
Rotational constants A, B, C (GHz): 3.61912, 0.88867, 0.77186
Dipole moment mu (Debye): 1.1084
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1516.2721
Zero-point vibrational energy (Hartree): 0.167934
Internal energy at 0 K (Hartree): -403.073172
Internal energy at 298.15 K (Hartree): -403.062922
Enthalpy at 298.15 K (Hartree): -403.061978
Free energy at 298.15 K (Hartree): -403.108702
Heat capacity at 298.15 K (cal/mol K): 37.348
Atomization energy at 0 K (kcal/mol): -1878.965886425
Atomization energy at 298.15 K (kcal/mol): -1890.3093666181
Atomization enthalpy at 298.15 K (kcal/mol): -1901.571270641
Atomization free energy at 298.15 K (kcal/mol): -1745.012795213