Molecule SMILES: CCCC(C)(CO)C#C
Rotational constants A, B, C (GHz): 2.08309, 1.01301, 0.93024
Dipole moment mu (Debye): 1.2516
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1479.6891
Zero-point vibrational energy (Hartree): 0.202561
Internal energy at 0 K (Hartree): -388.262581
Internal energy at 298.15 K (Hartree): -388.2513
Enthalpy at 298.15 K (Hartree): -388.250355
Free energy at 298.15 K (Hartree): -388.298821
Heat capacity at 298.15 K (cal/mol K): 41.561
Atomization energy at 0 K (kcal/mol): -2146.0832900361
Atomization energy at 298.15 K (kcal/mol): -2159.4460941911
Atomization enthalpy at 298.15 K (kcal/mol): -2172.48635872
Atomization free energy at 298.15 K (kcal/mol): -1992.827394475