Molecule SMILES: CC(C)C#CC(C)CO
Rotational constants A, B, C (GHz): 3.25674, 0.60476, 0.57538
Dipole moment mu (Debye): 1.4139
Isotropic polarizability alpha (Bohr^3): 92.25
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 2078.4118
Zero-point vibrational energy (Hartree): 0.202668
Internal energy at 0 K (Hartree): -388.272949
Internal energy at 298.15 K (Hartree): -388.261158
Enthalpy at 298.15 K (Hartree): -388.260214
Free energy at 298.15 K (Hartree): -388.311596
Heat capacity at 298.15 K (cal/mol K): 41.429
Atomization energy at 0 K (kcal/mol): -2152.589303348
Atomization energy at 298.15 K (kcal/mol): -2165.6320779131
Atomization enthalpy at 298.15 K (kcal/mol): -2178.672969951
Atomization free energy at 298.15 K (kcal/mol): -2000.8438219501