Molecule SMILES: C#CCC(C#C)(C#C)O
Rotational constants A, B, C (GHz): 2.42666, 1.25502, 1.02451
Dipole moment mu (Debye): 1.6415
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1195.7356
Zero-point vibrational energy (Hartree): 0.10645
Internal energy at 0 K (Hartree): -383.36644
Internal energy at 298.15 K (Hartree): -383.356342
Enthalpy at 298.15 K (Hartree): -383.355398
Free energy at 298.15 K (Hartree): -383.401139
Heat capacity at 298.15 K (cal/mol K): 36.924
Atomization energy at 0 K (kcal/mol): -1585.1172269231
Atomization energy at 298.15 K (kcal/mol): -1592.1139522731
Atomization enthalpy at 298.15 K (kcal/mol): -1600.410876271
Atomization free energy at 298.15 K (kcal/mol): -1484.378187081