Molecule SMILES: C1CC#CC=CCC=C1
Rotational constants A, B, C (GHz): 2.5539, 1.62216, 1.0951
Dipole moment mu (Debye): 0.9402
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1124.5684
Zero-point vibrational energy (Hartree): 0.161246
Internal energy at 0 K (Hartree): -348.73156
Internal energy at 298.15 K (Hartree): -348.72358
Enthalpy at 298.15 K (Hartree): -348.722635
Free energy at 298.15 K (Hartree): -348.763571
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1950.223925938
Atomization energy at 298.15 K (kcal/mol): -1962.1045538351
Atomization enthalpy at 298.15 K (kcal/mol): -1972.772834344
Atomization free energy at 298.15 K (kcal/mol): -1821.3122420321