Molecule SMILES: C#CCC1CC1C#C
Rotational constants A, B, C (GHz): 4.60828, 1.13878, 0.99059
Dipole moment mu (Debye): 0.588
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1162.7789
Zero-point vibrational energy (Hartree): 0.128045
Internal energy at 0 K (Hartree): -309.387925
Internal energy at 298.15 K (Hartree): -309.379482
Enthalpy at 298.15 K (Hartree): -309.378538
Free energy at 298.15 K (Hartree): -309.421066
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1638.780541585
Atomization energy at 298.15 K (kcal/mol): -1647.7043470741
Atomization enthalpy at 298.15 K (kcal/mol): -1656.594894586
Atomization free energy at 298.15 K (kcal/mol): -1533.076023026