Molecule SMILES: C#CC12CCC1=CCC2
Rotational constants A, B, C (GHz): 2.24762, 1.77898, 1.30048
Dipole moment mu (Debye): 0.8791
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1059.4975
Zero-point vibrational energy (Hartree): 0.159572
Internal energy at 0 K (Hartree): -348.706379
Internal energy at 298.15 K (Hartree): -348.698329
Enthalpy at 298.15 K (Hartree): -348.697385
Free energy at 298.15 K (Hartree): -348.738664
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1934.4226218091
Atomization energy at 298.15 K (kcal/mol): -1946.2593240761
Atomization enthalpy at 298.15 K (kcal/mol): -1956.928232094
Atomization free energy at 298.15 K (kcal/mol): -1805.6828753691