Molecule SMILES: C#CC(C#C)C1CCC1
Rotational constants A, B, C (GHz): 2.22166, 1.29428, 0.85506
Dipole moment mu (Debye): 0.7697
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1351.6999
Zero-point vibrational energy (Hartree): 0.15698
Internal energy at 0 K (Hartree): -348.670949
Internal energy at 298.15 K (Hartree): -348.661501
Enthalpy at 298.15 K (Hartree): -348.660557
Free energy at 298.15 K (Hartree): -348.7055
Heat capacity at 298.15 K (cal/mol K): 35.357
Atomization energy at 0 K (kcal/mol): -1912.1899779391
Atomization energy at 298.15 K (kcal/mol): -1923.1494226241
Atomization enthalpy at 298.15 K (kcal/mol): -1933.818330642
Atomization free energy at 298.15 K (kcal/mol): -1784.872166893