Molecule SMILES: CC(C)(CCO)CC#C
Rotational constants A, B, C (GHz): 3.87458, 0.73214, 0.71936
Dipole moment mu (Debye): 1.4551
Isotropic polarizability alpha (Bohr^3): 87.9
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1670.252
Zero-point vibrational energy (Hartree): 0.201702
Internal energy at 0 K (Hartree): -388.259265
Internal energy at 298.15 K (Hartree): -388.247848
Enthalpy at 298.15 K (Hartree): -388.246904
Free energy at 298.15 K (Hartree): -388.295665
Heat capacity at 298.15 K (cal/mol K): 41.935
Atomization energy at 0 K (kcal/mol): -2144.0024701921
Atomization energy at 298.15 K (kcal/mol): -2157.279933123
Atomization enthalpy at 298.15 K (kcal/mol): -2170.320825161
Atomization free energy at 298.15 K (kcal/mol): -1990.846976071