Molecule SMILES: CCC(C)C(CC)C#C
Rotational constants A, B, C (GHz): 2.21755, 1.00959, 0.73895
Dipole moment mu (Debye): 0.6398
Isotropic polarizability alpha (Bohr^3): 95.62
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1651.1067
Zero-point vibrational energy (Hartree): 0.225766
Internal energy at 0 K (Hartree): -352.337043
Internal energy at 298.15 K (Hartree): -352.325337
Enthalpy at 298.15 K (Hartree): -352.324393
Free energy at 298.15 K (Hartree): -352.374195
Heat capacity at 298.15 K (cal/mol K): 42.811
Atomization energy at 0 K (kcal/mol): -2329.142098043
Atomization energy at 298.15 K (kcal/mol): -2344.0159438701
Atomization enthalpy at 298.15 K (kcal/mol): -2358.242827918
Atomization free energy at 298.15 K (kcal/mol): -2163.34355259