Molecule SMILES: C#CCCc1ccc[nH]1
Rotational constants A, B, C (GHz): 6.43867, 0.72039, 0.68112
Dipole moment mu (Debye): 1.5471
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1624.2371
Zero-point vibrational energy (Hartree): 0.148095
Internal energy at 0 K (Hartree): -364.818948
Internal energy at 298.15 K (Hartree): -364.810151
Enthalpy at 298.15 K (Hartree): -364.809207
Free energy at 298.15 K (Hartree): -364.853381
Heat capacity at 298.15 K (cal/mol K): 32.75
Atomization energy at 0 K (kcal/mol): -1856.456511086
Atomization energy at 298.15 K (kcal/mol): -1866.9352838771
Atomization enthalpy at 298.15 K (kcal/mol): -1877.01119589
Atomization free energy at 298.15 K (kcal/mol): -1735.4420279451