Molecule SMILES: CN1C2CC(=O)C12C#C
Rotational constants A, B, C (GHz): 2.23163, 1.61449, 1.22888
Dipole moment mu (Debye): 2.4556
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1069.3243
Zero-point vibrational energy (Hartree): 0.121708
Internal energy at 0 K (Hartree): -400.679452
Internal energy at 298.15 K (Hartree): -400.6709
Enthalpy at 298.15 K (Hartree): -400.669956
Free energy at 298.15 K (Hartree): -400.712546
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1632.5882827731
Atomization energy at 298.15 K (kcal/mol): -1641.4430622721
Atomization enthalpy at 298.15 K (kcal/mol): -1650.332982275
Atomization free energy at 298.15 K (kcal/mol): -1523.848503181