Molecule SMILES: C#CC1=CC2CC(C2)C1
Rotational constants A, B, C (GHz): 4.0768, 1.17885, 1.07068
Dipole moment mu (Debye): 0.9459
Isotropic polarizability alpha (Bohr^3): 90.55
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1173.6399
Zero-point vibrational energy (Hartree): 0.161101
Internal energy at 0 K (Hartree): -348.726525
Internal energy at 298.15 K (Hartree): -348.719011
Enthalpy at 298.15 K (Hartree): -348.718066
Free energy at 298.15 K (Hartree): -348.758171
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1947.064418123
Atomization energy at 298.15 K (kcal/mol): -1959.2374652141
Atomization enthalpy at 298.15 K (kcal/mol): -1969.905745723
Atomization free energy at 298.15 K (kcal/mol): -1817.9236934321