Molecule SMILES: OC1CC(C#N)C1C#C
Rotational constants A, B, C (GHz): 2.48601, 1.40337, 1.02596
Dipole moment mu (Debye): 2.6533
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1142.7967
Zero-point vibrational energy (Hartree): 0.123267
Internal energy at 0 K (Hartree): -400.71493
Internal energy at 298.15 K (Hartree): -400.706249
Enthalpy at 298.15 K (Hartree): -400.705304
Free energy at 298.15 K (Hartree): -400.74843
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1654.851047075
Atomization energy at 298.15 K (kcal/mol): -1663.6248779131
Atomization enthalpy at 298.15 K (kcal/mol): -1672.514170407
Atomization free energy at 298.15 K (kcal/mol): -1546.3660361371