Molecule SMILES: OC(C#C)C12CN1CC2
Rotational constants A, B, C (GHz): 2.67138, 1.47631, 1.11488
Dipole moment mu (Debye): 2.391
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1115.5255
Zero-point vibrational energy (Hartree): 0.14696
Internal energy at 0 K (Hartree): -401.859179
Internal energy at 298.15 K (Hartree): -401.850711
Enthalpy at 298.15 K (Hartree): -401.849767
Free energy at 298.15 K (Hartree): -401.892249
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1745.025972902
Atomization energy at 298.15 K (kcal/mol): -1755.7105686451
Atomization enthalpy at 298.15 K (kcal/mol): -1765.786480658
Atomization free energy at 298.15 K (kcal/mol): -1622.9001713221