Molecule SMILES: CCOC(CC)C#CC
Rotational constants A, B, C (GHz): 1.60199, 1.01629, 0.65172
Dipole moment mu (Debye): 1.2356
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1825.6423
Zero-point vibrational energy (Hartree): 0.201965
Internal energy at 0 K (Hartree): -388.270955
Internal energy at 298.15 K (Hartree): -388.259017
Enthalpy at 298.15 K (Hartree): -388.258073
Free energy at 298.15 K (Hartree): -388.309921
Heat capacity at 298.15 K (cal/mol K): 40.703
Atomization energy at 0 K (kcal/mol): -2151.3380504021
Atomization energy at 298.15 K (kcal/mol): -2164.288581144
Atomization enthalpy at 298.15 K (kcal/mol): -2177.329473182
Atomization free energy at 298.15 K (kcal/mol): -1999.792744375