Molecule SMILES: C#CCCc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.50731, 0.70619, 0.66757
Dipole moment mu (Debye): 2.6411
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1645.4202
Zero-point vibrational energy (Hartree): 0.148069
Internal energy at 0 K (Hartree): -364.817645
Internal energy at 298.15 K (Hartree): -364.808825
Enthalpy at 298.15 K (Hartree): -364.807881
Free energy at 298.15 K (Hartree): -364.85214
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1855.6388668591
Atomization energy at 298.15 K (kcal/mol): -1866.1032069431
Atomization enthalpy at 298.15 K (kcal/mol): -1876.179118956
Atomization free energy at 298.15 K (kcal/mol): -1734.6632892761