Molecule SMILES: OC1(CC=CC1)C#C
Rotational constants A, B, C (GHz): 3.83537, 1.57738, 1.55916
Dipole moment mu (Debye): 1.151
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 895.1237
Zero-point vibrational energy (Hartree): 0.129269
Internal energy at 0 K (Hartree): -346.5761
Internal energy at 298.15 K (Hartree): -346.568366
Enthalpy at 298.15 K (Hartree): -346.567422
Free energy at 298.15 K (Hartree): -346.60785
Heat capacity at 298.15 K (cal/mol K): 29.825
Atomization energy at 0 K (kcal/mol): -1620.186194897
Atomization energy at 298.15 K (kcal/mol): -1629.5542767581
Atomization enthalpy at 298.15 K (kcal/mol): -1638.44482427
Atomization free energy at 298.15 K (kcal/mol): -1513.352787647