Molecule SMILES: CC(N1CC1)C(=O)C#C
Rotational constants A, B, C (GHz): 3.08784, 1.13853, 0.98082
Dipole moment mu (Debye): 2.0896
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1251.9259
Zero-point vibrational energy (Hartree): 0.144675
Internal energy at 0 K (Hartree): -401.887935
Internal energy at 298.15 K (Hartree): -401.878341
Enthalpy at 298.15 K (Hartree): -401.877397
Free energy at 298.15 K (Hartree): -401.922917
Heat capacity at 298.15 K (cal/mol K): 34.661
Atomization energy at 0 K (kcal/mol): -1763.0706217061
Atomization energy at 298.15 K (kcal/mol): -1773.048642315
Atomization enthalpy at 298.15 K (kcal/mol): -1783.124554328
Atomization free energy at 298.15 K (kcal/mol): -1642.144617334