Molecule SMILES: C#CC1=CC2CCC1C2
Rotational constants A, B, C (GHz): 3.5497, 1.2783, 1.20625
Dipole moment mu (Debye): 0.8572
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1109.3183
Zero-point vibrational energy (Hartree): 0.161788
Internal energy at 0 K (Hartree): -348.742796
Internal energy at 298.15 K (Hartree): -348.735431
Enthalpy at 298.15 K (Hartree): -348.734487
Free energy at 298.15 K (Hartree): -348.774351
Heat capacity at 298.15 K (cal/mol K): 30.428
Atomization energy at 0 K (kcal/mol): -1957.274617062
Atomization energy at 298.15 K (kcal/mol): -1969.5411629941
Atomization enthalpy at 298.15 K (kcal/mol): -1980.210071012
Atomization free energy at 298.15 K (kcal/mol): -1828.0767890521