Molecule SMILES: CC(C#C)N1CC1
Rotational constants A, B, C (GHz): 4.34029, 2.09297, 1.50807
Dipole moment mu (Debye): 1.258
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 823.2257
Zero-point vibrational energy (Hartree): 0.134931
Internal energy at 0 K (Hartree): -288.572051
Internal energy at 298.15 K (Hartree): -288.564392
Enthalpy at 298.15 K (Hartree): -288.563448
Free energy at 298.15 K (Hartree): -288.603615
Heat capacity at 298.15 K (cal/mol K): 28.178
Atomization energy at 0 K (kcal/mol): -1509.222523409
Atomization energy at 298.15 K (kcal/mol): -1518.637040936
Atomization enthalpy at 298.15 K (kcal/mol): -1527.528215957
Atomization free energy at 298.15 K (kcal/mol): -1404.661953757