Molecule SMILES: CCC1(C)CC1C#C
Rotational constants A, B, C (GHz): 3.00941, 1.45963, 1.18703
Dipole moment mu (Debye): 0.8944
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1110.8609
Zero-point vibrational energy (Hartree): 0.174594
Internal energy at 0 K (Hartree): -311.835529
Internal energy at 298.15 K (Hartree): -311.826181
Enthalpy at 298.15 K (Hartree): -311.825236
Free energy at 298.15 K (Hartree): -311.869085
Heat capacity at 298.15 K (cal/mol K): 35.063
Atomization energy at 0 K (kcal/mol): -1918.970840193
Atomization energy at 298.15 K (kcal/mol): -1930.8809610131
Atomization enthalpy at 298.15 K (kcal/mol): -1942.142865036
Atomization free energy at 298.15 K (kcal/mol): -1786.784814325