Molecule SMILES: C#CC1=CC=CCCC1
Rotational constants A, B, C (GHz): 3.43382, 1.14236, 0.8886
Dipole moment mu (Debye): 1.1394
Isotropic polarizability alpha (Bohr^3): 99.96
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1306.2808
Zero-point vibrational energy (Hartree): 0.160229
Internal energy at 0 K (Hartree): -348.745589
Internal energy at 298.15 K (Hartree): -348.737126
Enthalpy at 298.15 K (Hartree): -348.736182
Free energy at 298.15 K (Hartree): -348.778939
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1959.027249699
Atomization energy at 298.15 K (kcal/mol): -1970.6047907491
Atomization enthalpy at 298.15 K (kcal/mol): -1981.273698767
Atomization free energy at 298.15 K (kcal/mol): -1830.955800344