Molecule SMILES: C#CC1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.12421, 1.63544, 1.45344
Dipole moment mu (Debye): 0.8199
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 950.8258
Zero-point vibrational energy (Hartree): 0.136965
Internal energy at 0 K (Hartree): -347.487314
Internal energy at 298.15 K (Hartree): -347.480361
Enthalpy at 298.15 K (Hartree): -347.479417
Free energy at 298.15 K (Hartree): -347.518421
Heat capacity at 298.15 K (cal/mol K): 28.831
Atomization energy at 0 K (kcal/mol): -1797.2999826381
Atomization energy at 298.15 K (kcal/mol): -1808.0479567901
Atomization enthalpy at 298.15 K (kcal/mol): -1817.530872798
Atomization free energy at 298.15 K (kcal/mol): -1681.191992368