Molecule SMILES: CCN1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.37887, 1.23644, 0.93988
Dipole moment mu (Debye): 1.0362
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1297.7422
Zero-point vibrational energy (Hartree): 0.143811
Internal energy at 0 K (Hartree): -401.891219
Internal energy at 298.15 K (Hartree): -401.88148
Enthalpy at 298.15 K (Hartree): -401.880536
Free energy at 298.15 K (Hartree): -401.925808
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -1765.131361262
Atomization energy at 298.15 K (kcal/mol): -1775.0183930661
Atomization enthalpy at 298.15 K (kcal/mol): -1785.094305079
Atomization free energy at 298.15 K (kcal/mol): -1643.9587458531