Molecule SMILES: OC1(CCC1C#N)C#C
Rotational constants A, B, C (GHz): 2.28983, 1.42145, 1.13228
Dipole moment mu (Debye): 3.6261
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1121.0464
Zero-point vibrational energy (Hartree): 0.122528
Internal energy at 0 K (Hartree): -400.715289
Internal energy at 298.15 K (Hartree): -400.706425
Enthalpy at 298.15 K (Hartree): -400.705481
Free energy at 298.15 K (Hartree): -400.748818
Heat capacity at 298.15 K (cal/mol K): 33.012
Atomization energy at 0 K (kcal/mol): -1655.0763228061
Atomization energy at 298.15 K (kcal/mol): -1663.7353194971
Atomization enthalpy at 298.15 K (kcal/mol): -1672.6252395
Atomization free energy at 298.15 K (kcal/mol): -1546.6095096291