Molecule SMILES: C#CC1=CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.97662, 1.18676, 1.07957
Dipole moment mu (Debye): 0.8437
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1126.9179
Zero-point vibrational energy (Hartree): 0.136837
Internal energy at 0 K (Hartree): -347.471393
Internal energy at 298.15 K (Hartree): -347.46447
Enthalpy at 298.15 K (Hartree): -347.463526
Free energy at 298.15 K (Hartree): -347.502504
Heat capacity at 298.15 K (cal/mol K): 28.66
Atomization energy at 0 K (kcal/mol): -1787.309411849
Atomization energy at 298.15 K (kcal/mol): -1798.0762112711
Atomization enthalpy at 298.15 K (kcal/mol): -1807.559127279
Atomization free energy at 298.15 K (kcal/mol): -1671.203931615