Molecule SMILES: C(C#CCO)C#CCO
Rotational constants A, B, C (GHz): 4.47856, 0.44033, 0.42045
Dipole moment mu (Debye): 1.469
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 2523.6557
Zero-point vibrational energy (Hartree): 0.132281
Internal energy at 0 K (Hartree): -421.740884
Internal energy at 298.15 K (Hartree): -421.729741
Enthalpy at 298.15 K (Hartree): -421.728796
Free energy at 298.15 K (Hartree): -421.781026
Heat capacity at 298.15 K (cal/mol K): 36.367
Atomization energy at 0 K (kcal/mol): -1683.0657342421
Atomization energy at 298.15 K (kcal/mol): -1691.183190666
Atomization enthalpy at 298.15 K (kcal/mol): -1700.665479165
Atomization free energy at 298.15 K (kcal/mol): -1572.1152404431