Molecule SMILES: CCOCC(C)C#CC
Rotational constants A, B, C (GHz): 4.30234, 0.561, 0.5127
Dipole moment mu (Debye): 1.0218
Isotropic polarizability alpha (Bohr^3): 93.11
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 2234.694
Zero-point vibrational energy (Hartree): 0.202073
Internal energy at 0 K (Hartree): -388.270708
Internal energy at 298.15 K (Hartree): -388.258715
Enthalpy at 298.15 K (Hartree): -388.257771
Free energy at 298.15 K (Hartree): -388.310496
Heat capacity at 298.15 K (cal/mol K): 40.564
Atomization energy at 0 K (kcal/mol): -2151.1830556791
Atomization energy at 298.15 K (kcal/mol): -2164.099073426
Atomization enthalpy at 298.15 K (kcal/mol): -2177.139965464
Atomization free energy at 298.15 K (kcal/mol): -2000.15356205