Molecule SMILES: OC1(CC1C#C)C1CN1
Rotational constants A, B, C (GHz): 3.60627, 1.05311, 0.98643
Dipole moment mu (Debye): 2.2249
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1251.5674
Zero-point vibrational energy (Hartree): 0.14583
Internal energy at 0 K (Hartree): -401.868371
Internal energy at 298.15 K (Hartree): -401.859278
Enthalpy at 298.15 K (Hartree): -401.858334
Free energy at 298.15 K (Hartree): -401.902185
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -1750.7940356301
Atomization energy at 298.15 K (kcal/mol): -1761.0864382481
Atomization enthalpy at 298.15 K (kcal/mol): -1771.162350261
Atomization free energy at 298.15 K (kcal/mol): -1629.135100746