Molecule SMILES: C#CC1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.24299, 1.59915, 1.52663
Dipole moment mu (Debye): 0.8856
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1026.6988
Zero-point vibrational energy (Hartree): 0.160365
Internal energy at 0 K (Hartree): -348.725365
Internal energy at 298.15 K (Hartree): -348.71732
Enthalpy at 298.15 K (Hartree): -348.716375
Free energy at 298.15 K (Hartree): -348.757872
Heat capacity at 298.15 K (cal/mol K): 31.776
Atomization energy at 0 K (kcal/mol): -1946.3365076831
Atomization energy at 298.15 K (kcal/mol): -1958.176347495
Atomization enthalpy at 298.15 K (kcal/mol): -1968.844628004
Atomization free energy at 298.15 K (kcal/mol): -1817.7360682411