Molecule SMILES: C#CC1C2CC1C=C2
Rotational constants A, B, C (GHz): 5.40146, 1.57752, 1.56301
Dipole moment mu (Debye): 0.456
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 859.7653
Zero-point vibrational energy (Hartree): 0.131431
Internal energy at 0 K (Hartree): -309.397355
Internal energy at 298.15 K (Hartree): -309.39087
Enthalpy at 298.15 K (Hartree): -309.389926
Free energy at 298.15 K (Hartree): -309.427605
Heat capacity at 298.15 K (cal/mol K): 26.6
Atomization energy at 0 K (kcal/mol): -1644.697951455
Atomization energy at 298.15 K (kcal/mol): -1654.8504195661
Atomization enthalpy at 298.15 K (kcal/mol): -1663.740967078
Atomization free energy at 298.15 K (kcal/mol): -1537.1793043771