Molecule SMILES: CC1(CN1CC=O)C#C
Rotational constants A, B, C (GHz): 3.81, 0.81709, 0.76153
Dipole moment mu (Debye): 2.5725
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1507.5732
Zero-point vibrational energy (Hartree): 0.143177
Internal energy at 0 K (Hartree): -401.886871
Internal energy at 298.15 K (Hartree): -401.876969
Enthalpy at 298.15 K (Hartree): -401.876025
Free energy at 298.15 K (Hartree): -401.922366
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -1762.40295213
Atomization energy at 298.15 K (kcal/mol): -1772.187699967
Atomization enthalpy at 298.15 K (kcal/mol): -1782.2636119801
Atomization free energy at 298.15 K (kcal/mol): -1641.798859875