Molecule SMILES: CCC(CC)(CO)C#C
Rotational constants A, B, C (GHz): 1.67737, 1.47589, 1.0444
Dipole moment mu (Debye): 1.1956
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1324.845
Zero-point vibrational energy (Hartree): 0.202275
Internal energy at 0 K (Hartree): -388.25986
Internal energy at 298.15 K (Hartree): -388.248346
Enthalpy at 298.15 K (Hartree): -388.247402
Free energy at 298.15 K (Hartree): -388.29648
Heat capacity at 298.15 K (cal/mol K): 41.938
Atomization energy at 0 K (kcal/mol): -2144.3758380471
Atomization energy at 298.15 K (kcal/mol): -2157.5924326051
Atomization enthalpy at 298.15 K (kcal/mol): -2170.633324643
Atomization free energy at 298.15 K (kcal/mol): -1991.358395906