Molecule SMILES: CC#CC#CC1CC1
Rotational constants A, B, C (GHz): 12.5895, 0.61947, 0.61732
Dipole moment mu (Debye): 0.3397
Isotropic polarizability alpha (Bohr^3): 96.22
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1828.4545
Zero-point vibrational energy (Hartree): 0.129238
Internal energy at 0 K (Hartree): -309.418301
Internal energy at 298.15 K (Hartree): -309.409421
Enthalpy at 298.15 K (Hartree): -309.408476
Free energy at 298.15 K (Hartree): -309.453456
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1657.841754969
Atomization energy at 298.15 K (kcal/mol): -1666.4913390251
Atomization enthalpy at 298.15 K (kcal/mol): -1675.381259028
Atomization free energy at 298.15 K (kcal/mol): -1553.4010395361