Molecule SMILES: C#CC1=CC=CCC=C1
Rotational constants A, B, C (GHz): 3.61009, 1.2223, 0.96618
Dipole moment mu (Debye): 0.9711
Isotropic polarizability alpha (Bohr^3): 96.21
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1205.1182
Zero-point vibrational energy (Hartree): 0.136605
Internal energy at 0 K (Hartree): -347.544435
Internal energy at 298.15 K (Hartree): -347.536558
Enthalpy at 298.15 K (Hartree): -347.535614
Free energy at 298.15 K (Hartree): -347.576536
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1833.1439242271
Atomization energy at 298.15 K (kcal/mol): -1843.3120800631
Atomization enthalpy at 298.15 K (kcal/mol): -1852.794996071
Atomization free energy at 298.15 K (kcal/mol): -1717.659677903