Molecule SMILES: CC#CC1=CC2CC1C2
Rotational constants A, B, C (GHz): 5.13775, 0.82659, 0.80264
Dipole moment mu (Debye): 0.2707
Isotropic polarizability alpha (Bohr^3): 96.92
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1519.9662
Zero-point vibrational energy (Hartree): 0.160016
Internal energy at 0 K (Hartree): -348.709016
Internal energy at 298.15 K (Hartree): -348.700627
Enthalpy at 298.15 K (Hartree): -348.699682
Free energy at 298.15 K (Hartree): -348.744051
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1936.0773630421
Atomization energy at 298.15 K (kcal/mol): -1947.7013397581
Atomization enthalpy at 298.15 K (kcal/mol): -1958.369620267
Atomization free energy at 298.15 K (kcal/mol): -1809.0632663521