Molecule SMILES: OC12CC=CC1C2C#C
Rotational constants A, B, C (GHz): 2.33376, 1.66448, 1.32696
Dipole moment mu (Debye): 0.921
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1022.7564
Zero-point vibrational energy (Hartree): 0.134863
Internal energy at 0 K (Hartree): -384.64776
Internal energy at 298.15 K (Hartree): -384.639631
Enthalpy at 298.15 K (Hartree): -384.638687
Free energy at 298.15 K (Hartree): -384.679966
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1761.3054388891
Atomization energy at 298.15 K (kcal/mol): -1771.314834948
Atomization enthalpy at 298.15 K (kcal/mol): -1780.797750956
Atomization free energy at 298.15 K (kcal/mol): -1645.631057338