Molecule SMILES: C#CC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.14947, 1.80068, 1.47277
Dipole moment mu (Debye): 0.7901
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 869.7665
Zero-point vibrational energy (Hartree): 0.131134
Internal energy at 0 K (Hartree): -309.426802
Internal energy at 298.15 K (Hartree): -309.419945
Enthalpy at 298.15 K (Hartree): -309.419001
Free energy at 298.15 K (Hartree): -309.457634
Heat capacity at 298.15 K (cal/mol K): 27.291
Atomization energy at 0 K (kcal/mol): -1663.176208978
Atomization energy at 298.15 K (kcal/mol): -1673.095243741
Atomization enthalpy at 298.15 K (kcal/mol): -1681.985791253
Atomization free energy at 298.15 K (kcal/mol): -1556.022772138