Molecule SMILES: C#CC1=C2CCC2CC1
Rotational constants A, B, C (GHz): 2.84467, 1.38136, 0.99134
Dipole moment mu (Debye): 1.1357
Isotropic polarizability alpha (Bohr^3): 94.28
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1210.0063
Zero-point vibrational energy (Hartree): 0.159843
Internal energy at 0 K (Hartree): -348.716743
Internal energy at 298.15 K (Hartree): -348.708651
Enthalpy at 298.15 K (Hartree): -348.707706
Free energy at 298.15 K (Hartree): -348.749295
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1940.9261250851
Atomization energy at 298.15 K (kcal/mol): -1952.736471974
Atomization enthalpy at 298.15 K (kcal/mol): -1963.404752483
Atomization free energy at 298.15 K (kcal/mol): -1812.3539235481