Molecule SMILES: CC1(NC1CC=O)C#C
Rotational constants A, B, C (GHz): 3.79633, 0.79756, 0.73736
Dipole moment mu (Debye): 2.6825
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1540.6101
Zero-point vibrational energy (Hartree): 0.144186
Internal energy at 0 K (Hartree): -401.899739
Internal energy at 298.15 K (Hartree): -401.889829
Enthalpy at 298.15 K (Hartree): -401.888885
Free energy at 298.15 K (Hartree): -401.935409
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -1770.477737942
Atomization energy at 298.15 K (kcal/mol): -1780.2574657071
Atomization enthalpy at 298.15 K (kcal/mol): -1790.33337772
Atomization free energy at 298.15 K (kcal/mol): -1649.983459762