Molecule SMILES: C#CCC#CC1CC1
Rotational constants A, B, C (GHz): 5.95916, 0.80516, 0.74446
Dipole moment mu (Debye): 0.808
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1505.3824
Zero-point vibrational energy (Hartree): 0.128654
Internal energy at 0 K (Hartree): -309.39027
Internal energy at 298.15 K (Hartree): -309.381611
Enthalpy at 298.15 K (Hartree): -309.380666
Free energy at 298.15 K (Hartree): -309.425011
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1640.25205019
Atomization energy at 298.15 K (kcal/mol): -1649.0403137351
Atomization enthalpy at 298.15 K (kcal/mol): -1657.930233738
Atomization free energy at 298.15 K (kcal/mol): -1535.551546031