Molecule SMILES: C#CC1C=CCC11CC1
Rotational constants A, B, C (GHz): 2.26591, 1.73672, 1.1151
Dipole moment mu (Debye): 0.6859
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1120.7951
Zero-point vibrational energy (Hartree): 0.158889
Internal energy at 0 K (Hartree): -348.716415
Internal energy at 298.15 K (Hartree): -348.708093
Enthalpy at 298.15 K (Hartree): -348.707149
Free energy at 298.15 K (Hartree): -348.749593
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1940.720302133
Atomization energy at 298.15 K (kcal/mol): -1952.3863219521
Atomization enthalpy at 298.15 K (kcal/mol): -1963.05522997
Atomization free energy at 298.15 K (kcal/mol): -1812.5409212301